********>Bugfix 26:
Author: Ross Walker
Date: 10/15/2009

Programs: pmemd

Description: This patch provides support for CHARMM prmtop files, generated
             by Chamber in pmemd. It also includes test cases for this
             support. This patch also adds support for multiple scee and
             scnb scale factors provided in specialize prmtop files. This
             support is required for CHARMM force field prmtops. Additionally
             this patch addresses a number of minor bugs in pmemd caused by
             missing initialization statments and possible segfaults caused
             by array out of bounds accesses.

Apply the following patch from the $AMBERHOME directory.

----------------------------------------------------------------------------
--- src/pmemd/src/angles_ub.fpp	2009-10-14 12:47:01.000000000 -0700
+++ src/pmemd/src/angles_ub.fpp	2009-10-12 16:32:02.000000000 -0700
@@ -0,0 +1,270 @@
+#include "copyright.i"
+!*******************************************************************************
+!
+! Module:  angles_ub_mod
+!
+! Description:
+!          CHARMM FORCE FIELD SUPPORT MODULE
+!
+! This is the CHARMM module which is used to provide
+! support for the CHARMM force field within AMBER.
+! This contains support for CHARMM specifics such as
+! Urey-Bradley, CHARMM impropers and CMAP
+!
+! It is designed to be used with a special CHARMM prmtop
+! file generated by chamber.
+!
+! Chamber Authors: Mike Crowley (NREL)
+!                  Mark Williamson (SDSC)
+!                  Ross Walker (SDSC)
+!
+! CHARMM Module Authors: Mark Williamson (SDSC)
+!                        Ross Walker (SDSC)
+!
+! Date: Apr 2009.
+!
+!---------------------------------------------------------
+
+!*******************************************************************************
+!
+! Module:  angles_ub_mod
+!
+! Description: Routines related to the calculations of Urey Bradley terms
+!              
+!*******************************************************************************
+
+module angles_ub_mod
+
+  use gbl_datatypes_mod
+
+  implicit none
+
+! The following are derived from prmtop angle info:
+
+  integer, save                            :: cit_nthet_ub !=cit_ntheth + cit_ntheta
+
+  type(angle_ub_rec), allocatable, save    :: cit_angle_ub(:)
+
+contains
+
+!*******************************************************************************
+!
+! Subroutine:  angles_ub_setup
+!
+! Description:  <TBS>
+!
+!*******************************************************************************
+
+subroutine angles_ub_setup(num_ints, num_reals, use_atm_map)
+
+  use parallel_dat_mod
+  use pmemd_lib_mod
+  use prmtop_dat_mod
+
+  implicit none
+
+! Formal arguments:
+
+  ! num_ints and num_reals are used to return allocation counts. Don't zero.
+
+  integer, intent(in out)       :: num_ints, num_reals
+  integer                       :: use_atm_map(natom)
+
+! Local variables:
+
+  integer               :: alloc_failed
+  type(angle_ub_rec)    :: angles_ub_copy(nub)
+  integer               :: atm_i, atm_k, angles_ub_idx
+  integer               :: my_angle_ub_cnt
+
+! This routine can handle reallocation, and thus can be called multiple
+! times.
+
+! Find all ub_angles for which this process owns either atom:
+
+  my_angle_ub_cnt = 0
+
+  do angles_ub_idx = 1, nub
+
+    atm_i = gbl_angle_ub(angles_ub_idx)%atm_i
+    atm_k = gbl_angle_ub(angles_ub_idx)%atm_k
+
+#ifdef MPI
+    if (gbl_atm_owner_map(atm_i) .eq. mytaskid) then
+      my_angle_ub_cnt = my_angle_ub_cnt + 1
+      angles_ub_copy(my_angle_ub_cnt) = gbl_angle_ub(angles_ub_idx) !Local copy angle_ub object
+      use_atm_map(atm_i) = 1
+      use_atm_map(atm_k) = 1
+
+    else if (gbl_atm_owner_map(atm_k) .eq. mytaskid) then
+      my_angle_ub_cnt = my_angle_ub_cnt + 1
+      angles_ub_copy(my_angle_ub_cnt) = gbl_angle_ub(angles_ub_idx)
+      use_atm_map(atm_i) = 1
+      use_atm_map(atm_k) = 1
+    end if
+#else
+    my_angle_ub_cnt = my_angle_ub_cnt + 1
+    angles_ub_copy(my_angle_ub_cnt) = gbl_angle_ub(angles_ub_idx)
+    use_atm_map(atm_i) = 1
+    use_atm_map(atm_k) = 1
+#endif
+
+  end do
+
+  cit_nthet_ub = my_angle_ub_cnt
+
+  if (my_angle_ub_cnt .gt. 0) then
+    if (allocated(cit_angle_ub)) then
+      if (size(cit_angle_ub) .lt. my_angle_ub_cnt) then
+        num_ints = num_ints - size(cit_angle_ub) * angle_ub_rec_ints
+        deallocate(cit_angle_ub)
+        allocate(cit_angle_ub(my_angle_ub_cnt), stat = alloc_failed)
+        if (alloc_failed .ne. 0) call setup_alloc_error
+        num_ints = num_ints + size(cit_angle_ub) * angle_ub_rec_ints
+      end if
+    else
+      allocate(cit_angle_ub(my_angle_ub_cnt), stat = alloc_failed)
+      if (alloc_failed .ne. 0) call setup_alloc_error
+      num_ints = num_ints + size(cit_angle_ub) * angle_ub_rec_ints
+    end if
+    cit_angle_ub(1:my_angle_ub_cnt) = angles_ub_copy(1:my_angle_ub_cnt)
+  end if
+
+#ifdef CUDA
+    !Placeholder
+    !call gpu_angles_ub_setup(my_angle_ub_cnt, cit_angle_ub, gbl_ub_r0, gbl_ub_rk)
+    write(mdout, '(a)') 'CUDA (GPU): Implementation does not currently support the'
+    write(mdout, '(a)') '            CHARMM force field.'
+    call mexit(6, 1)
+#endif
+
+  return
+
+end subroutine angles_ub_setup
+
+!*******************************************************************************
+!
+! Subroutine:  get_ub_angle_energy
+!
+! Description:  Routine to get the bond energies and forces for potentials of
+!               the type ct*(t-t0)**2.
+!
+!*******************************************************************************
+
+subroutine get_angle_ub_energy(angle_ub_cnt, angle_ub, x, frc, angle_ub_energy)
+
+  use nmr_calls_mod
+  use parallel_dat_mod
+  use prmtop_dat_mod
+
+  implicit none
+
+! Formal arguments:
+
+  integer,           intent(in)   :: angle_ub_cnt
+  type(angle_ub_rec),intent(in)   :: angle_ub(*)
+  double precision,  intent(in)   :: x(3, *)
+  double precision,  intent(inout):: frc(3, *)
+  double precision,  intent(out)  :: angle_ub_energy
+
+! Local variables:
+
+  double precision      :: da
+  double precision      :: df
+  double precision      :: dfw
+  integer               :: i, k, ic, jn
+  double precision      :: lcl_angle_ub_energy
+  double precision      :: xa, ya, za
+  double precision      :: rik
+  double precision      :: xik, yik, zik
+
+  lcl_angle_ub_energy = 0.0d0
+
+! Grand loop for the bond stuff:
+
+  do jn = 1, angle_ub_cnt
+    i =  angle_ub(jn)%atm_i
+    k =  angle_ub(jn)%atm_k
+    ic = angle_ub(jn)%parm_idx
+
+! Calculation of the bond vector:
+
+    xik = x(1, i) - x(1, k)
+    yik = x(2, i) - x(2, k)
+    zik = x(3, i) - x(3, k)
+
+    rik = sqrt(xik * xik + yik * yik + zik * zik)
+
+! Calculation of the energy and deriv:
+
+    da = rik - gbl_ub_r0(ic)
+
+#ifdef MPI
+! If ebdev is ever supported under mpi, you will need to treat it like the
+! energy...
+#else
+    ebdev = ebdev + da * da ! For rms deviation from ideal bonds:
+#endif
+
+    df =       gbl_ub_rk(ic)*da
+    dfw = (df + df) / rik !TODO Optimize
+
+#ifdef DEBUG
+#ifdef MPI
+     write(mdout,*) "mytaskid is  :",mytaskid
+#endif
+
+     write(mdout,*) "jn is  :",jn
+     write(mdout,*) "i is  :",x(1,i),x(2,i),x(3,i)
+     write(mdout,*) "k is  :",x(1,k),x(2,k),x(3,k)
+     write(mdout,*) "rik is  :",rik
+     write(mdout,*) "ic is  :",ic
+     write(mdout,*) "gbl_ub_r0(ic) is  :",gbl_ub_r0(ic)
+     write(mdout,*) "da is :",da
+     write(mdout,*) "gbl_ub_rk(ic) is  :",gbl_ub_rk(ic)
+     write(mdout,*) "df is :",df
+     write(mdout,*) "ebw(jn) is :", df*da
+     write(mdout,*) ""
+#endif
+
+
+! Calculation of the force:
+
+    xa = dfw * xik
+    ya = dfw * yik
+    za = dfw * zik
+
+#ifdef MPI
+    ! We use atm_i to determine who sums up the energy...
+    if (gbl_atm_owner_map(i) .eq. mytaskid) then
+      lcl_angle_ub_energy = lcl_angle_ub_energy + df * da
+      frc(1, i) = frc(1, i) - xa
+      frc(2, i) = frc(2, i) - ya
+      frc(3, i) = frc(3, i) - za
+    end if
+
+    if (gbl_atm_owner_map(k) .eq. mytaskid) then
+      frc(1, k) = frc(1, k) + xa
+      frc(2, k) = frc(2, k) + ya
+      frc(3, k) = frc(3, k) + za
+    end if
+#else
+      lcl_angle_ub_energy = lcl_angle_ub_energy + df * da
+      frc(1, i) = frc(1, i) - xa
+      frc(2, i) = frc(2, i) - ya
+      frc(3, i) = frc(3, i) - za
+      frc(1, k) = frc(1, k) + xa
+      frc(2, k) = frc(2, k) + ya
+      frc(3, k) = frc(3, k) + za
+#endif
+
+  end do
+
+  angle_ub_energy = lcl_angle_ub_energy
+
+
+  return
+
+end subroutine get_angle_ub_energy
+
+end module angles_ub_mod
--- src/pmemd/src/charmm.fpp	2009-10-14 12:55:41.000000000 -0700
+++ src/pmemd/src/charmm.fpp	2009-10-14 12:55:41.000000000 -0700
@@ -0,0 +1,205 @@
+#include "copyright.i"
+
+!*******************************************************************************
+!
+! Module:  charmm_mod
+!
+! Description:
+!          CHARMM FORCE FIELD SUPPORT MODULE
+!
+! This is the CHARMM module which is used to provide
+! support for the CHARMM force field within AMBER.
+! This contains support for CHARMM specifics such as
+! Urey-Bradley, CHARMM impropers and CMAP
+!
+! It is designed to be used with a special CHARMM prmtop
+! file generated by chamber.
+!
+! Chamber Authors: Mike Crowley (NREL)
+!                  Mark Williamson (SDSC)
+!                  Ross Walker (SDSC)
+!
+! CHARMM Module Authors: Mark Williamson (SDSC)
+!                        Ross Walker (SDSC)
+!
+! Date: Apr 2009.
+!
+!---------------------------------------------------------
+
+!
+!*******************************************************************************
+
+module charmm_mod
+
+  implicit none
+
+  private
+
+!--------------- Public variables and subroutines -----------
+  !Variables
+  public :: charmm_active
+  public :: AM_VAL_GEOM_torsion
+
+  !Subroutines
+  public :: check_for_charmm
+!------------- End Public variables and subroutines ---------
+
+!------------------------------------------------------------
+! VARIABLES AND DERIVED DATA TYPES
+!------------------------------------------------------------
+  ! Do we have reason to be?
+  logical,save :: charmm_active
+
+
+!------------------------------------------------------------
+! END VARIABLES AND DERIVED DATA TYPES
+!------------------------------------------------------------
+
+contains
+
+!------------------------------------------------------------
+! SUBROUTINES
+!------------------------------------------------------------
+
+!*******************************************************************************
+!
+! Subroutine:  check_for_charmm
+!
+! Description:
+! This subroutine is responsible for checking the prmtop file
+! contains the charmm force field and if it does it sets
+! charmm_active to .true.
+!
+!*******************************************************************************
+subroutine check_for_charmm(nlines,scee,scnb,ffdesc)
+
+  use file_io_dat_mod, only : mdout
+  use pmemd_lib_mod, only : mexit
+
+  implicit none
+
+!Passed in
+  integer, intent(in) :: nlines
+  double precision, intent(in)  :: scee,scnb
+  character(len=80), intent(in) :: ffdesc(nlines)
+
+!Local
+  integer :: i
+
+  charmm_active = .false.
+  do i = 1, nlines
+    if (index(ffdesc(i),'CHARMM') /= 0) then
+      write(mdout,'("|")')
+      write(mdout,'(a,a)') '|CHARMM: CHARMM force field in use. '
+      charmm_active = .true.
+    end if
+  end do
+
+  return
+
+end subroutine check_for_charmm
+
+!*******************************************************************************
+!
+! Subroutine: AM_VAL_GEOM_torsion
+!
+! Description:
+! Routine to calculate generic angle and partial deriv between 4 points that make
+! up two planes.
+!
+!*******************************************************************************
+subroutine AM_VAL_GEOM_torsion(crd_abcd,gradphi_abcd,cosphi,sinphi)
+
+! This routine is from Darden's generic torsion
+! code in AM_VAL_GEOM_torsion in amoeba_valence.f
+! Optimized by Ross Walker
+
+  implicit none
+  double precision, intent(in) :: crd_abcd(12)
+  double precision, intent(out) :: gradphi_abcd(12),cosphi,sinphi
+! given coords of points a,b,c,d this routine calculates
+! cosine and sine of torsion phi
+! as well as gradient of phi with respect to coords of a,b,c,d
+! units are in radians
+
+  double precision :: rab(3),rcb(3),rdc(3),ucb(3),upab(3),updc(3),rcross(3), &
+         upabc(3),upbcd(3),onesizcb,dotp_ab_cb,onesizpab,dotp_dc_cb, &
+         onesizpdc,vecS(3),dot,cosphi_pre,sinphi_pre
+  integer :: m
+  do m = 1,3
+    rab(m) = crd_abcd(m) -   crd_abcd(m+3)
+    rcb(m) = crd_abcd(m+6) - crd_abcd(m+3)
+    rdc(m) = crd_abcd(m+9) - crd_abcd(m+6)
+  enddo
+
+  onesizcb = 1.0d0/sqrt(rcb(1)*rcb(1)+rcb(2)*rcb(2)+rcb(3)*rcb(3))
+  ucb(1:3) = rcb(1:3)*onesizcb
+  dotp_ab_cb = rab(1)*ucb(1)+rab(2)*ucb(2)+rab(3)*ucb(3)
+! upab is unit vector along component rab perp to ucb
+  dot = rab(1)*ucb(1)+rab(2)*ucb(2)+rab(3)*ucb(3)
+  upab(1:3) = rab(1:3) - dot*ucb(1:3)
+  onesizpab = 1.0d0/sqrt(upab(1)*upab(1)+upab(2)*upab(2)+upab(3)*upab(3))
+  upab(1:3) = upab(1:3) * onesizpab
+  dotp_dc_cb = rdc(1)*ucb(1)+rdc(2)*ucb(2)+rdc(3)*ucb(3)
+! updc is unit vector along component rdc perp to ucb
+  dot = rdc(1)*ucb(1)+rdc(2)*ucb(2)+rdc(3)*ucb(3)
+  updc(1:3) = rdc(1:3) - dot*ucb(1:3)
+  onesizpdc = 1.0d0/sqrt(updc(1)*updc(1)+updc(2)*updc(2)+updc(3)*updc(3))
+  updc(1:3) = updc(1:3) * onesizpdc
+! cosine of phi is given by dot product of upab and updc
+
+! cosphi must be returned in the range -1.d0 to 1.d0
+! small rounding issues in the 16th decimal place of the
+! folloing sum can cause this value to lie outside of this range
+! by 1E-16 when:
+!  upab(1) = updc(1) and upab(2) = updc(2) and upab(3) = updc(3)
+
+  cosphi_pre = upab(1)*updc(1)+upab(2)*updc(2)+upab(3)*updc(3)
+  cosphi = min( max(cosphi_pre, -1.d0), 1.d0)
+
+! sine of phi is given by dot product of ucb and upab x updc
+  rcross(1) = upab(2)*updc(3) - upab(3)*updc(2)
+  rcross(2) = upab(3)*updc(1) - upab(1)*updc(3)
+  rcross(3) = upab(1)*updc(2) - upab(2)*updc(1)
+
+!See note above of cosphi_pre
+  sinphi_pre = rcross(1)*ucb(1)+rcross(2)*ucb(2)+rcross(3)*ucb(3)
+  sinphi = min( max(sinphi_pre, -1.d0), 1.d0)
+
+! gradient of phi wrt ra is perp to abc plane---movement of ra by dr perp
+! to abc plane results in dphi of dr/sizpab
+! perp to abc given by upab x ucb  (these are orthogonal unit vectors)
+  upabc(1) = upab(2)*ucb(3) - upab(3)*ucb(2)
+  upabc(2) = upab(3)*ucb(1) - upab(1)*ucb(3)
+  upabc(3) = upab(1)*ucb(2) - upab(2)*ucb(1)
+! grad of phi wrt rd is perp to bcd plane--calc sim to grad phi wrt ra
+! perp given by updc x ucb or ucb x updc
+  upbcd(1) = ucb(2)*updc(3) - ucb(3)*updc(2)
+  upbcd(2) = ucb(3)*updc(1) - ucb(1)*updc(3)
+  upbcd(3) = ucb(1)*updc(2) - ucb(2)*updc(1)
+! now have enough for gradphi for a and d
+  do m = 1,3
+    gradphi_abcd(m) = upabc(m) * onesizpab
+    gradphi_abcd(9+m) = upbcd(m) * onesizpdc
+  enddo
+! following chap 5 of thesis of Bekker we have grad phi wrt b = -grad phi wrt a
+! plus some vec S and rad phi wrt c = -grad phi wrt d - S
+! S is perp to rcb; using simple torque rule and identity for
+! triple cross product he derives S (eqn 5.20)
+  do m = 1,3
+    vecS(m) = (dotp_ab_cb*onesizcb)*gradphi_abcd(m) + &
+           (dotp_dc_cb*onesizcb)*gradphi_abcd(m+9)
+    gradphi_abcd(m+3) = vecS(m) - gradphi_abcd(m)
+    gradphi_abcd(m+6) = -vecS(m) - gradphi_abcd(m+9)
+  enddo
+end subroutine AM_VAL_GEOM_torsion
+
+
+
+
+!------------------------------------------------------------
+! END SUBROUTINES
+!------------------------------------------------------------
+
+
+end module charmm_mod
--- src/pmemd/src/charmm_gold.fpp	2009-10-14 12:55:47.000000000 -0700
+++ src/pmemd/src/charmm_gold.fpp	2009-10-14 12:55:47.000000000 -0700
@@ -0,0 +1,128 @@
+#include "copyright.i"
+
+!*******************************************************************************
+!
+!
+! Description:
+!          CHARMM FORCE FIELD SUPPORT MODULE
+!
+! This is the CHARMM module which is used to provide
+! support for the CHARMM force field within AMBER.
+! This contains support for CHARMM specifics such as
+! Urey-Bradley, CHARMM impropers and CMAP
+!
+! It is designed to be used with a special CHARMM prmtop
+! file generated by chamber.
+!
+! Chamber Authors: Mike Crowley (NREL)
+!                  Mark Williamson (SDSC)
+!                  Ross Walker (SDSC)
+!
+! CHARMM Module Authors: Mark Williamson (SDSC)
+!                        Ross Walker (SDSC)
+!
+! Date: Apr 2009.
+!
+!---------------------------------------------------------
+
+!
+!*******************************************************************************
+
+!module charmm_gold_mod
+
+
+subroutine pme_charmm_dump_gold(atm_cnt,frc,pot_ene)
+!Dump all energies and atom forces in the same format
+!with as c36a2's CHARMM frcdump command:
+
+!  open unit 20 form write name "triala_forces.dat"
+!  frcdump unit 20
+!  close unit 20
+
+!The purpose of this is to enable direct comparision to the
+!CHARMM binary output.
+
+  use pme_force_mod, only : pme_pot_ene_rec
+  implicit none
+
+  integer :: gold_file=42
+
+  integer, intent(in)              :: atm_cnt
+  double precision, intent(in)     :: frc(3, atm_cnt)
+  type(pme_pot_ene_rec), intent(in) :: pot_ene
+
+
+  integer :: i
+  character(len=15),parameter  :: fmt = "(a6,d26.16)"
+
+  open (unit = 42, file = "charmm_gold")
+
+  write(gold_file,'(a5,i12)') "NATOM",atm_cnt
+  write(gold_file,'(a6)') "ENERGY"
+  write(gold_file,fmt) "ENER", pot_ene%total
+  write(gold_file,fmt) "BOND", pot_ene%bond
+  write(gold_file,fmt) "ANGL", pot_ene%angle
+  write(gold_file,fmt) "UREY", pot_ene%angle_ub
+  write(gold_file,fmt) "DIHE", pot_ene%dihedral
+  write(gold_file,fmt) "IMPR", pot_ene%imp
+  write(gold_file,fmt) "VDW ", pot_ene%vdw_tot + pot_ene%vdw_14
+  write(gold_file,fmt) "ELEC", pot_ene%elec_tot + pot_ene%elec_14
+  write(gold_file,fmt) "CMAP", pot_ene%cmap
+
+  write(gold_file,'(a5)') "FORCE"
+  do i=1, atm_cnt
+    write(gold_file,'(i10,3(D26.16))') i,-frc(1,i),-frc(2,i),-frc(3,i)
+  enddo
+
+  close(gold_file)
+
+end subroutine pme_charmm_dump_gold
+
+subroutine gb_charmm_dump_gold(atm_cnt,frc,pot_ene)
+!Dump all energies and atom forces in the same format
+!with as c36a2's CHARMM frcdump command:
+
+!  open unit 20 form write name "triala_forces.dat"
+!  frcdump unit 20
+!  close unit 20
+
+!The purpose of this is to enable direct comparision to the
+!CHARMM binary output.
+
+  use gb_force_mod, only : gb_pot_ene_rec
+  implicit none
+
+  integer :: gold_file=42
+
+  integer, intent(in)              :: atm_cnt
+  double precision, intent(in)     :: frc(3, atm_cnt)
+  type(gb_pot_ene_rec), intent(in) :: pot_ene
+
+
+  integer :: i
+  character(len=15),parameter  :: fmt = "(a6,d26.16)"
+
+  open (unit = 42, file = "charmm_gold")
+
+  write(gold_file,'(a5,i12)') "NATOM",atm_cnt
+  write(gold_file,'(a6)') "ENERGY"
+  write(gold_file,fmt) "ENER", pot_ene%total
+  write(gold_file,fmt) "BOND", pot_ene%bond
+  write(gold_file,fmt) "ANGL", pot_ene%angle
+  write(gold_file,fmt) "UREY", pot_ene%angle_ub
+  write(gold_file,fmt) "DIHE", pot_ene%dihedral
+  write(gold_file,fmt) "IMPR", pot_ene%imp
+  write(gold_file,fmt) "VDW ", pot_ene%vdw_tot + pot_ene%vdw_14
+  write(gold_file,fmt) "ELEC", pot_ene%elec_tot + pot_ene%elec_14
+  write(gold_file,fmt) "CMAP", pot_ene%cmap
+
+  write(gold_file,'(a5)') "FORCE"
+  do i=1, atm_cnt
+    write(gold_file,'(i10,3(D26.16))') i,-frc(1,i),-frc(2,i),-frc(3,i)
+  enddo
+
+  close(gold_file)
+
+end subroutine gb_charmm_dump_gold
+
+!end module charmm_gold_mod
--- src/pmemd/src/cmap.fpp	2009-10-14 12:57:25.000000000 -0700
+++ src/pmemd/src/cmap.fpp	2009-10-14 12:50:07.000000000 -0700
@@ -0,0 +1,926 @@
+#include "copyright.i"
+
+!*******************************************************************************
+!
+! Module:  cmap_mod
+!
+! Description: <TBS>
+!              
+!*******************************************************************************
+
+module cmap_mod
+
+  use gbl_datatypes_mod
+
+  implicit none
+
+! The following are derived from prmtop dihedral info:
+
+  integer, save                             :: cit_cmap_term_count
+  type(cmap_rec), allocatable, save         :: cit_cmap(:)
+
+  !Local
+  double precision, parameter :: zero      = 0.0d0
+  double precision, parameter :: one       = 1.0d0
+  double precision, parameter :: two       = 2.0d0
+  double precision, parameter :: three     = 3.0d0
+  double precision, parameter :: half      = one/two
+
+  integer  :: gridOrigin=-180 !Where the 2D grid starts in degrees
+
+
+contains
+
+!*******************************************************************************
+!
+! Subroutine:  cmap_setup
+!
+! Description:  <TBS>
+!
+!*******************************************************************************
+
+subroutine cmap_setup(num_ints, num_reals, use_atm_map)
+
+  use parallel_dat_mod
+  use pmemd_lib_mod
+  use prmtop_dat_mod
+
+  implicit none
+
+! Formal arguments:
+
+  ! num_ints and num_reals are used to return allocation counts. Don't zero.
+
+  integer, intent(in out)       :: num_ints, num_reals
+  integer                       :: use_atm_map(natom)
+
+! Local variables:
+
+  integer               :: alloc_failed
+  type(cmap_rec)        :: cmap_copy(cmap_term_count)
+  integer               :: atm_i, atm_j, atm_k, atm_l, atm_m, cmap_idx
+  integer               :: my_cmap_cnt
+
+! This routine can handle reallocation, and thus can be called multiple
+! times.
+
+! Find all diheds for which this process owns either atom:
+
+  my_cmap_cnt = 0
+
+  do cmap_idx = 1, cmap_term_count
+
+    atm_i = gbl_cmap(cmap_idx)%atm_i
+    atm_j = gbl_cmap(cmap_idx)%atm_j
+    atm_k = gbl_cmap(cmap_idx)%atm_k
+    atm_l = gbl_cmap(cmap_idx)%atm_l
+    atm_m = gbl_cmap(cmap_idx)%atm_m
+
+#ifdef MPI
+    if (gbl_atm_owner_map(atm_i) .eq. mytaskid) then
+      my_cmap_cnt = my_cmap_cnt + 1
+      cmap_copy(my_cmap_cnt) = gbl_cmap(cmap_idx)
+      use_atm_map(atm_i) = 1
+      use_atm_map(atm_j) = 1
+      use_atm_map(atm_k) = 1
+      use_atm_map(atm_l) = 1
+      use_atm_map(atm_m) = 1
+    else if (gbl_atm_owner_map(atm_j) .eq. mytaskid) then
+      my_cmap_cnt = my_cmap_cnt + 1
+      cmap_copy(my_cmap_cnt) = gbl_cmap(cmap_idx)
+      use_atm_map(atm_i) = 1
+      use_atm_map(atm_j) = 1
+      use_atm_map(atm_k) = 1
+      use_atm_map(atm_l) = 1
+      use_atm_map(atm_m) = 1
+    else if (gbl_atm_owner_map(atm_k) .eq. mytaskid) then
+      my_cmap_cnt = my_cmap_cnt + 1
+      cmap_copy(my_cmap_cnt) = gbl_cmap(cmap_idx)
+      use_atm_map(atm_i) = 1
+      use_atm_map(atm_j) = 1
+      use_atm_map(atm_k) = 1
+      use_atm_map(atm_l) = 1
+      use_atm_map(atm_m) = 1
+    else if (gbl_atm_owner_map(atm_l) .eq. mytaskid) then
+      my_cmap_cnt = my_cmap_cnt + 1
+      cmap_copy(my_cmap_cnt) = gbl_cmap(cmap_idx)
+      use_atm_map(atm_i) = 1
+      use_atm_map(atm_j) = 1
+      use_atm_map(atm_k) = 1
+      use_atm_map(atm_l) = 1
+      use_atm_map(atm_m) = 1
+    else if (gbl_atm_owner_map(atm_m) .eq. mytaskid) then
+      my_cmap_cnt = my_cmap_cnt + 1
+      cmap_copy(my_cmap_cnt) = gbl_cmap(cmap_idx)
+      use_atm_map(atm_i) = 1
+      use_atm_map(atm_j) = 1
+      use_atm_map(atm_k) = 1
+      use_atm_map(atm_l) = 1
+      use_atm_map(atm_m) = 1
+    end if
+
+#else
+    my_cmap_cnt = my_cmap_cnt + 1
+    cmap_copy(my_cmap_cnt) = gbl_cmap(cmap_idx)
+    use_atm_map(atm_i) = 1
+    use_atm_map(atm_j) = 1
+    use_atm_map(atm_k) = 1
+    use_atm_map(atm_l) = 1
+    use_atm_map(atm_m) = 1
+#endif
+
+  end do
+
+  cit_cmap_term_count = my_cmap_cnt
+
+  if (my_cmap_cnt .gt. 0) then
+    if (allocated(cit_cmap)) then
+      if (size(cit_cmap) .lt. my_cmap_cnt) then
+        num_ints = num_ints - size(cit_cmap) * cmap_rec_ints
+        deallocate(cit_cmap)
+        allocate(cit_cmap(my_cmap_cnt), stat = alloc_failed)
+        if (alloc_failed .ne. 0) call setup_alloc_error
+        num_ints = num_ints + size(cit_cmap) * cmap_rec_ints
+      end if
+    else
+      allocate(cit_cmap(my_cmap_cnt), stat = alloc_failed)
+      if (alloc_failed .ne. 0) call setup_alloc_error
+      num_ints = num_ints + size(cit_cmap) * cmap_rec_ints
+    end if
+    cit_cmap(1:my_cmap_cnt) = cmap_copy(1:my_cmap_cnt)
+  end if
+  
+!#ifdef CUDA
+!   call gpu_dihedrals_setup(my_dihed_cnt, cit_dihed, gbl_ipn, gbl_pn, gbl_pk, gbl_gamc, gbl_gams); 
+!#endif
+
+!BEGIN DBG
+! write(0,*)'task,cit_nphih,cit_nphia', mytaskid, &
+!            cit_nphih, cit_nphia,
+! write(0,*)'task,    nphih,    nphia', mytaskid, &
+!                nphih,     nphia
+!END DBG
+
+  return
+
+end subroutine cmap_setup
+
+!*******************************************************************************
+!
+! Subroutine:  get_dihed_energy
+!
+! Description: <TBS>
+!              
+!*******************************************************************************
+
+subroutine get_cmap_energy(cmap_cnt, cmap, x, frc, ep)
+
+  use gbl_constants_mod
+  use mdin_ctrl_dat_mod
+  use parallel_dat_mod
+  use prmtop_dat_mod
+  use charmm_mod, only : AM_VAL_GEOM_torsion
+
+  implicit none
+
+! Formal arguments:
+
+  integer,             intent(in)     :: cmap_cnt
+  type(cmap_rec),      intent(in)     :: cmap(*)
+  double precision,    intent(in)     :: x(3, *)
+  double precision,    intent(inout)  :: frc(3, *)
+  double precision,    intent(inout)  :: ep
+
+  !LOCAL
+  double precision :: phi,psi !Value of repsective dihedral in degrees
+  double precision :: dE_dPhi, dE_dPsi !Derivative of energy with
+                             !respect to dihedral angles
+
+  double precision :: crd_ijkl(12),dPhi_dijkl(12) !Coordinates and derivatives
+  double precision :: cosPhi_ijkl,sinPhi_ijkl     !of first dihedral
+
+  double precision :: crd_jklm(12),dPsi_djklm(12)
+  double precision :: cosPsi_jklm,sinPsi_jklm
+
+
+  double precision :: dE_dijkl(12), dE_djklm(12) !Final derivatives of energy wrt
+                                       !to coordinate
+
+  integer          :: jn, n
+  integer          :: i, j, k, l, m
+  integer          :: cmap_type_index
+  double precision :: epw, epl
+  double precision :: rad_to_deg_coeff
+
+  epl = 0.d0
+
+  do jn = 1, cmap_cnt
+
+    i = cmap(jn)%atm_i
+    j = cmap(jn)%atm_j
+    k = cmap(jn)%atm_k
+    l = cmap(jn)%atm_l
+    m = cmap(jn)%atm_m
+
+    !First dihedral (phi)
+    do n = 1,3 !First loop assign x, second assign y, and finally z
+      crd_ijkl(n)   = x(n, i)
+      crd_ijkl(n+3) = x(n, j)
+      crd_ijkl(n+6) = x(n, k)
+      crd_ijkl(n+9) = x(n, l)
+    enddo
+
+    !Calculate the dihedral angle (phi) and the derivatives of the
+    !four coordinates with respect to phi. Remember this subroutine is
+    !operating in radians
+    call AM_VAL_GEOM_torsion(crd_ijkl,dPhi_dijkl,cosphi_ijkl,sinphi_ijkl)
+    phi = sign(acos(cosphi_ijkl),sinphi_ijkl) * RAD_TO_DEG
+#ifdef CHARMM_DEBUG
+        write(6,'(10x,a)'),"Dihedral 1 "
+        write(6,'(10x,4I8)'), i,j,k,l
+
+        write(6,'( 10x,a)'),"coordinates"
+        write(6,'( 10x,a1,3(f10.6,x) )'),"i",crd_ijkl(1:3)
+        write(6,'( 10x,a1,3(f10.6,x) )'),"j",crd_ijkl(4:6)
+        write(6,'( 10x,a1,3(f10.6,x) )'),"k",crd_ijkl(7:9)
+        write(6,'( 10x,a1,3(f10.6,x) )'),"l",crd_ijkl(10:12)
+        write(6,'(a)'),""
+        write(6,'( 10x,a10,f8.3 )'),"Angle: ",phi
+        write(6,'(a)'),""
+#endif
+
+
+    !Second dihedral
+    !First dihedral (phi)
+    do n = 1,3 !First loop assign x, second assign y, and finally z
+      crd_jklm(n)   = x(n, j)
+      crd_jklm(n+3) = x(n, k)
+      crd_jklm(n+6) = x(n, l)
+      crd_jklm(n+9) = x(n, m)
+    enddo
+
+    !Calculate the dihedral angle (psi) and the derivatives of the
+    !four coordinates with respect to psi. Remember this subroutine is
+    !operating in radians
+    call AM_VAL_GEOM_torsion(crd_jklm,dPsi_djklm,cospsi_jklm,sinpsi_jklm)
+    psi = sign(acos(cospsi_jklm),sinpsi_jklm) * RAD_TO_DEG
+#ifdef CHARMM_DEBUG
+        write(6,'(10x,a)'),"Dihedral 2 "
+        write(6,'(10x,4I8)'), j,k,l,m
+
+        write(6,'( 10x,a)'),"coordinates"
+        write(6,'( 10x,a1,3(f10.6,x) )'),"j",crd_jklm(1:3)
+        write(6,'( 10x,a1,3(f10.6,x) )'),"k",crd_jklm(4:6)
+        write(6,'( 10x,a1,3(f10.6,x) )'),"l",crd_jklm(7:9)
+        write(6,'( 10x,a1,3(f10.6,x) )'),"m",crd_jklm(10:12)
+        write(6,'(a)'),""
+        write(6,'( 10x,a10,f8.3 )'),"Angle: ",psi
+        write(6,'(a)'),""
+#endif
+
+     !Calculate the CMAP correction energy using the associated CMAP
+     !parameter. Also calculate the partial derivatives:  dE/dPhi and dE/Psi
+
+     !Remember the sixth element of cmap_index ( cmap_index(6,i) )
+     !is the mapping to its corresponding parameter type:
+     !
+     !       11      13      15      21      23      1
+     !        i       j       k       l       m      index to CMAP type
+
+     cmap_type_index = cmap(jn)%parm_idx
+
+     call charmm_calc_cmap_from_phi_psi(phi, psi,                      &
+                                        cmap_type_index, &
+                                        epw, dE_dPhi, dE_dPsi )
+
+     !In AM_VAL_GEOM_torsion(), we've been working in radians,
+     !and conversly charmm_calc_cmap_from_phi_psi(), in degrees.
+     !We need to convert over to degrees per interval.
+
+     rad_to_deg_coeff = RAD_TO_DEG * 1/gbl_cmap_grid_step_size(cmap_type_index)
+
+
+     dPhi_dijkl(1:12) = dPhi_dijkl(1:12) * rad_to_deg_coeff
+     dPsi_djklm(1:12) = dPsi_djklm(1:12) * rad_to_deg_coeff
+
+     !Use chain rule to obtain the energy gradient wrt to coordinate
+
+     !    dE_d(ijkl) = dE_dPhi*dPhi_d(ijkl)
+     !    dE_d(jklm) = dE_dPsi*dPhi_d(jklm)
+
+     !dE_d(ijkl)
+     dE_dijkl(1:12) = dE_dPhi*dPhi_dijkl(1:12)
+
+     !dE_d(jklm)
+     dE_djklm(1:12) = dE_dPsi*dPsi_djklm(1:12)
+
+#ifdef CHARMM_DEBUG
+        write(6,'( 10x,a1,i6)'),"jn",jn
+        write(6,'( 10x,a)'),"forces"
+        write(6,'( 10x,a9,3(f10.6,x) )'),"dE_dijkl",dE_djklm(1:3)
+        write(6,'( 10x,a9,3(f10.6,x) )'),"dE_dijkl",dE_djklm(4:6)
+        write(6,'( 10x,a9,3(f10.6,x) )'),"dE_dijkl",dE_djklm(7:9)
+        write(6,'( 10x,a9,3(f10.6,x) )'),"dE_dijkl",dE_djklm(10:12)
+
+        write(6,'( 10x,a9,3(f10.6,x) )'),"dE_djklm",dE_djklm(1:3)
+        write(6,'( 10x,a9,3(f10.6,x) )'),"dE_djklm",dE_djklm(4:6)
+        write(6,'( 10x,a9,3(f10.6,x) )'),"dE_djklm",dE_djklm(7:9)
+        write(6,'( 10x,a9,3(f10.6,x) )'),"dE_djklm",dE_djklm(10:12)
+
+        write(6,'(a)'),""
+#endif
+
+     !Now, update the forces on the five atoms in this CMAP term;
+     !remember, it is the negative of the derivative
+
+  ! Now add the force to the main force array.
+  ! Remember, force is the negative of the gradient
+
+#ifdef MPI
+! We use atm_i to determine who sums up the energy...
+    if (gbl_atm_owner_map(i) .eq. mytaskid) then
+      epl = epl  + epw
+      do n = 1,3
+        frc(n, i) = frc(n, i) - dE_dijkl(n) 
+      enddo
+    end if
+
+    if (gbl_atm_owner_map(j) .eq. mytaskid) then
+      do n = 1,3
+        frc(n, j) = frc(n, j) - dE_dijkl(n+3) - dE_djklm(n)
+      enddo
+    end if
+
+    if (gbl_atm_owner_map(k) .eq. mytaskid) then
+      do n = 1,3
+        frc(n, k) = frc(n, k) - dE_dijkl(n+6) - dE_djklm(n+3)
+      enddo
+    end if
+
+    if (gbl_atm_owner_map(l) .eq. mytaskid) then
+      do n = 1,3
+        frc(n, l) = frc(n, l) - dE_dijkl(n+9) - dE_djklm(n+6)
+      enddo
+    end if
+
+    if (gbl_atm_owner_map(m) .eq. mytaskid) then
+      do n = 1,3
+        frc(n, m) = frc(n, m)                 - dE_djklm(n+9) 
+      enddo
+    end if
+
+#else
+    do n = 1,3
+      frc(n, i) = frc(n, i) - dE_dijkl(n)
+      frc(n, j) = frc(n, j) - dE_dijkl(n+3) - dE_djklm(n) 
+      frc(n, k) = frc(n, k) - dE_dijkl(n+6) - dE_djklm(n+3)
+      frc(n, l) = frc(n, l) - dE_dijkl(n+9) - dE_djklm(n+6)
+      frc(n, m) = frc(n, m) -                 dE_djklm(n+9)
+    end do
+
+    !Update the total cmap energy with calculated energy from the current
+    !CMAP term
+    epl = epl + epw
+
+#endif
+
+  end do
+
+  ep = epl
+
+  return
+end subroutine get_cmap_energy
+
+
+function cmapGridWrapper(value)
+  !Use modular arithmetic to ensure that coordinates on the grid,
+  !wrap around at the edges
+
+  integer, intent(in)  :: value
+  integer              :: cmapGridWrapper
+  integer, parameter   :: resolution = 24 !I should take this from
+                                          !cmapParameter%resolution
+
+  cmapGridWrapper = modulo(value-1,resolution)+1
+
+  !Debug
+  !write(6,'(a,i8,a,i8)'),"cmapGridWrapper takes",value," returns ",cmapGridWrapper
+end function
+
+
+subroutine generate_cmap_derivatives
+!Called *once* after CMAP parameters have been read. This populates
+!various partial derivatives in the cmapParameter%{dPsi,dPhi,dPsi_dPhi}
+!object. It does this using a cubic spline on the read in CMAP grid.
+!
+!Later, this information is
+!used to evaluate an arbitary phi/phi angle for a given crossterm.
+
+  use prmtop_dat_mod
+
+  implicit none
+
+  integer :: i,row,col,j,k,step_size
+  integer :: res,halfRes,twoRes
+  double precision, allocatable,dimension(:)   :: tmpy,tmpy2
+
+  write(6,'(a)') '|CHARMM: Reticulating splines.'
+  write(6,'(a)') ''
+  do i=1,cmap_type_count
+
+    !Assign these here to make the code more readable
+    !in this section
+    res       = gbl_cmap_res(i)
+    halfRes   = gbl_cmap_res(i)/2
+    twoRes    = gbl_cmap_res(i)*2
+    step_size = gbl_cmap_grid_step_size(i)
+
+    allocate( tmpy(twoRes) )
+    allocate( tmpy2(twoRes) )
+
+    !1) calculate dE/dPhi
+    do row=1,res !Step up one row each cycle,
+                 !splining across all columns
+
+
+      !Fill an *extended* tmp array (tmpy) for with CMAP values
+      !for the 1D splining
+      !CHARMM does this to (I think) avoid edge issues
+
+      k=1 !interal offset counter for tmp array
+      do j=(1-halfRes),(res+halfRes) !-11 --> 36
+        !DEBUG
+        !write(6,'(i4,f15.6)'),j,gbl_cmap_grid(i,row, cmapGridWrapper(j) )
+        tmpy(k) = gbl_cmap_grid(i,row,cmapGridWrapper(j))
+        k=k+1
+      enddo
+
+
+      !Calculate spline coeffients (tmpy2) for each of the 1D
+      !horizontal rows in the CMAP table
+      call generate_cubic_spline(twoRes, step_size, tmpy, tmpy2)
+
+      !DEBUG
+      !write(6,'(a)'),"generate_cubic_spline() contains:"
+      !do j=1,48
+      !  write(6,'(i4,2f15.6)'),j,tmpy(j),tmpy2(j) !This works
+      !enddo
+
+
+      !Calculate %dPhi for using each row
+      !of energies and corresponding splines in tmpy and tmpy2
+      do j=1,res
+        !evaluate_cubic_spline(n,step_size, gridOrigin, y,y2,xin,yout)
+
+        !offset array passed to evaluate_cubic_spline
+        call evaluate_cubic_spline(step_size, tmpy, tmpy2, &
+                                   j+12, gbl_cmap_dPhi(i,row,j))
+        !DEBUG
+        !write(6,'(i4,2f15.6)'),j+12,tmpy(j),gbl_cmap_dPhi(i,row,j)
+      enddo
+    enddo !row
+
+    !2) calculate dE/dPsi
+    do col=1,res !Step across one column each cycle,
+                 !spinling up each column
+
+      k=1
+      do j=(1-halfRes),(res+halfRes) !-11 --> 36
+        !DEBUG
+        !write(6,'(i4,f15.6)'),j,cmap_types(i)%grid(cmapGridWrapper(j),col)
+        tmpy(k) = gbl_cmap_grid(i,cmapGridWrapper(j), col)
+        k=k+1
+      enddo
+
+      !Calculate spline coeffients (tmpy2) for each of the 1D
+      !vertical columns in the CMAP table
+      call generate_cubic_spline(twoRes, step_size, tmpy, tmpy2)
+
+
+      !Calculate %dPsi for using each column of energies and
+      !corresponding splines in tmpy and tmpy2
+      do j=1,res
+        !offset array passed to evaluate_cubic_spline
+        call evaluate_cubic_spline(step_size, tmpy, tmpy2,&
+                                   j+12,gbl_cmap_dPsi(i,j,col))
+        !DEBUG
+        !write(6,'(i4,2f15.6)'),j+12,tmpy(j),cmap_types(i)%dpsi(j,col)
+      enddo
+    enddo !col
+
+
+    !3) calculate d^2E/dPhidPsi
+    !TODO Interpolate partitial derivative of psi; dE/dPhi ?
+
+    do col=1,res !TODO
+
+      k=1
+      do j=(1-halfRes),(res+halfRes) !-11 --> 36
+        tmpy(k) = gbl_cmap_dPhi(i,cmapGridWrapper(j),col)
+        k=k+1
+      enddo
+
+      call generate_cubic_spline(twoRes, step_size, tmpy, tmpy2)
+
+      !TODO
+      do j=1,res
+        call evaluate_cubic_spline(step_size, tmpy, tmpy2, &
+                                   j+12,gbl_cmap_dPhi_dPsi(i,j,col))
+        !write(6,'(i4,2f15.6)'),j+12,tmpy(j),cmap_types(i)%dPhi_dPsi(j,col)
+      enddo
+    enddo
+
+    !release the arrays used by the splining code
+    deallocate(tmpy)
+    deallocate(tmpy2)
+
+
+  enddo !cmap_type_count
+
+end subroutine generate_cmap_derivatives
+
+subroutine generate_cubic_spline(n, step_size, y, y2)
+!Generates the set cubic splining coefficients from a 1D array with
+!the assumption that the distance between the points is constant. This
+!interpolation method ensures that the derivative of this spline is
+!continuous across the boundary of two intervals.
+
+!These coefficients are only calculated *once*, but are later used on
+!multiple occassions by another subroutine to interpolate anywhere
+!between two points in this 1D array
+
+  implicit none
+
+  integer, intent(in)                :: n !Number of values in below array
+  integer, intent(in)                :: step_size !in degrees
+!Since n and step_size are known, there is no need to pass an input
+!array of x to this subroutine and many simplications can be made
+!within this subroutine since we are using a fixed interval
+  double precision,  intent(in), dimension(:)  :: y !1D array of y values
+  double precision,  intent(out),dimension(:)  :: y2 !calculated coefficients
+
+!Local
+  double precision, allocatable,dimension(:)   :: tmp
+  double precision                             :: p
+  integer                                      :: i
+
+  !tmp array used internally for the decomposition loop
+  allocate( tmp(n) )
+
+  !Lower and upper boundaries are natural
+  y2(1)=zero
+  tmp(1)=zero
+
+  do i=2, n-1
+    !y2 is used initially as a temp storage array
+    p=half*y2(i-1) + two
+    !Debug
+    y2(i) = -HALF/p
+    tmp(i) = ( y(i+1)-two*y(i) + y(i-1) ) / step_size
+    tmp(i) = ( three* (tmp(i)/step_size) - HALF *tmp( i-1 ) )/p
+
+  enddo
+
+  !Set the upper boundary
+  y2(n) = zero
+
+  do i=n-1,1,-1
+    y2(i)=y2(i)*y2(i+1)+tmp(i)
+    !write(6, *) "n is :",n
+    !write(6, *) "Step size is :",step_size
+    !write(6, *) "y is :",y(i)
+    !write(6, *) "y2 is :",y2(i)
+  enddo
+
+
+  deallocate(tmp)
+
+end subroutine generate_cubic_spline
+
+subroutine evaluate_cubic_spline(step_size, y, y2, grid_point, dyout)
+
+!subroutine evaluate_cubic_spline(n,step_size, gridOrigin, y,y2,xin,dyout)
+!This is reduced version of a typical cubic spline routine
+!that one may find in a recipe book of a numerical flavour.
+
+!It is "reduced" since it is used here to obtain smooth derivatives
+!ONLY at discrete points on the CMAP grid, hence it never interpolates
+!between the points, therefore the coefficient a is always 1.0 and b is
+!always 0.0. In addition,  there is never a need to return the
+!interpolated value since it will be aways the same as the value passed to it.
+
+
+  implicit none
+
+  integer, intent(in)                :: step_size !in degrees
+                                                   !in degrees
+!Since n and step_size are known, there is no need to pass an input
+!array of x to this subroutine and many simplications can be made
+!within this subroutine since we are using a fixed interval
+  double precision, intent(in),dimension(:)    :: y  !1D array of y values
+  double precision, intent(in),dimension(:)    :: y2 !calculated coefficients
+                                           !from generate_cubic_spline()
+!Hack to allow grid points to be passed
+  integer, intent(in)                 :: grid_point !WIP
+                                             !nearest GRID point
+!  _REAL_, intent(out)                :: yout  !cubuic spline
+                                              !interpolated value
+  double precision, intent(out)                :: dyout !cubuic spline
+                                              !interpolated gradient
+  double precision                             :: a,b!,c,d
+                                        !Cubic spline coefficents
+  integer                            :: lo
+!  _REAL_                             :: yout
+
+
+  !Work out nearest complete grid point on the CMAP grid from xin
+  !lo =  int( (xin - gridOrigin)/(step_size) ) + 1
+
+  lo = grid_point
+  !write(6,'(a,I4)'),"Lo is: ",lo
+
+  !b = ( xin - ( (lo-1)*step_size + gridOrigin)  )/step_size
+  !a = 1-b
+
+  !write(6,'(a,f15.6)'),"a is : ",a
+  !write(6,'(a,f15.6)'),"b is : ",b
+
+
+  a = 1.0
+  b = 0.0
+  !DEBUG
+
+!  yout =   a*y(lo)                                        &
+!         + b*y(lo+1)                                      &
+!         + (1/6)*(a*a*a-a)*(step_size*step_size)*y2(lo)   &
+!         + (1/6)*(b*b*b-b)*(step_size*step_size)*y2(lo+1)
+
+
+  dyout =  (y(lo+1)-y(lo))/step_size                    &
+         - ((3*a*a-1)/6)*step_size*y2(lo)                 &
+         + ((3*b*b-1)/6)*step_size*y2(lo+1)
+
+  !DEBUG
+  !write(6,'(a,f15.6)'),"y(lo) is :", y(lo)
+  !write(6,'(a,f15.6)'),"y(lo+1) is :", y(lo+1)
+  !write(6,'(a,f15.6)'),"y2(lo) is :", y2(lo)
+  !write(6,'(a,f15.6)'),"y2(lo+1) is :", y2(lo+1)
+  !!write(6,'(a,f15.6)'),"yout is :", yout
+  !write(6,'(a)'),""
+end subroutine evaluate_cubic_spline
+
+subroutine weight_stencil(step_size,         &
+                          E_stencil,         &
+                          dPhi_stencil,      &
+                          dPsi_stencil,      &
+                          dPhi_dPsi_stencil, &
+                          c )
+
+  implicit none
+
+  integer, intent(in)         :: step_size
+  double precision,  dimension(4),&
+           intent(in)         :: E_stencil,    dPhi_stencil,&
+                                 dPsi_stencil, dPhi_dPsi_stencil
+  double precision,  dimension(4,4),&
+           intent(out)        :: c !The coefficient array to be be
+                                   !used by bicubic_interpolation()
+
+
+  double precision,  dimension(16)      :: tmp !temp vector built from
+                                     !E,dPhi,dPsi,dPhi_dPsi
+  integer, dimension(16,16)   :: wT !Weight matrix
+#ifdef CHARMM_DEBUG
+  integer                     :: i
+  integer                     :: j
+#endif
+
+  double precision,  dimension(16)      :: c_tmp !Vector prior to matrix packing
+  integer, dimension (1:2)    :: my_shape = (/ 4, 4 /) !Used for reshape
+  integer, dimension (1:2)    :: my_order = (/ 2, 1 /) !Used for reshape
+  wt(1 ,1:16) =   (/ 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0/)
+  wt(2 ,1:16) =   (/ 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0/)
+  wt(3 ,1:16) =   (/-3, 0, 0, 3, 0, 0, 0, 0,-2, 0, 0,-1, 0, 0, 0, 0/)
+  wt(4 ,1:16) =   (/ 2, 0, 0,-2, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 0, 0/)
+  wt(5 ,1:16) =   (/ 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0/)
+  wt(6 ,1:16) =   (/ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0/)
+  wt(7 ,1:16) =   (/ 0, 0, 0, 0,-3, 0, 0, 3, 0, 0, 0, 0,-2, 0, 0,-1/)
+  wt(8 ,1:16) =   (/ 0, 0, 0, 0, 2, 0, 0,-2, 0, 0, 0, 0, 1, 0, 0, 1/)
+  wt(9 ,1:16) =   (/-3, 3, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0/)
+  wt(10,1:16) =   (/ 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0,-2,-1, 0, 0/)
+  wt(11,1:16) =   (/ 9,-9, 9,-9, 6, 3,-3,-6, 6,-6,-3, 3, 4, 2, 1, 2/)
+  wt(12,1:16) =   (/-6, 6,-6, 6,-4,-2, 2, 4,-3, 3, 3,-3,-2,-1,-1,-2/)
+  wt(13,1:16) =   (/ 2,-2, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0/)
+  wt(14,1:16) =   (/ 0, 0, 0, 0, 0, 0, 0, 0, 2,-2, 0, 0, 1, 1, 0, 0/)
+  wt(15,1:16) =   (/-6, 6,-6, 6,-3,-3, 3, 3,-4, 4, 2,-2,-2,-2,-1,-1/)
+  wt(16,1:16) =   (/ 4,-4, 4,-4, 2, 2,-2,-2, 2,-2,-2, 2, 1, 1, 1, 1/)
+
+  !Create the vector to be operated on
+  tmp(1:4)   = E_stencil(1:4)
+  tmp(5:8)   = dPhi_stencil(1:4)      *step_size
+  tmp(9:12)  = dPsi_stencil(1:4)      *step_size
+  tmp(13:16) = dPhi_dPsi_stencil(1:4) *step_size*step_size
+
+  !Use the matmul intrinsic to operate on the vector
+  !http://gcc.gnu.org/onlinedocs/gfortran/MATMUL.html
+  c_tmp = matmul(wT,tmp)
+
+  c = reshape(c_tmp, my_shape, order=my_order )
+
+#ifdef CHARMM_DEBUG
+  write(6,'(a)'),"tmp vector is :"
+  write(6,'(f16.6)'),tmp
+  write(6,'(a)'),""
+  write(6,'(a)'),"c matrix is:"
+  do i=4,1,-1
+     write(6,'(4f16.6)'),c(i,1:4)
+  enddo
+#endif
+
+end subroutine weight_stencil
+
+!------------------------------------------------------------
+
+!------------------------------------------------------------
+subroutine bicubic_interpolation(frac_x, frac_y, c, E, dx, dy)
+  implicit none
+
+  double precision, intent(in)         :: frac_x, frac_y
+  double precision, dimension(4,4),&
+          intent(in)         :: c
+  double precision, intent(out)        :: E, dx, dy
+
+  integer                    :: i
+
+  E = 0.0d0
+  dx = 0.0d0
+  dy = 0.0d0
+
+  do i=4,1,-1
+
+     E =  E*frac_x +( (c(i,4)*frac_y + c(i,3))*frac_y + c(i,2) )*frac_y + c(i,1)
+     dx = dx*frac_y +( three*c(4,i)*frac_x + two*c(3,i) )*frac_x + c(2,i)
+     dy = dy*frac_x +( three*c(i,4)*frac_y + two*c(i,3) )*frac_y + c(i,2)
+
+  enddo
+
+#ifdef CHARMM_DEBUG
+  write(6,'(a)'),""
+
+  write(6,'(A,f10.5,f10.5)'),"frac_x,frac_y  ",frac_x,frac_y
+
+  write(6,'(a,f16.6)'),"E is ",E
+  write(6,'(a,f16.6)'),"dx is ",dx
+  write(6,'(a,f16.6)'),"dy is ",dy
+#endif
+
+end subroutine bicubic_interpolation
+
+subroutine charmm_calc_cmap_from_phi_psi(phi,psi,cmap_idx,E,dPhi,dPsi)
+  !Eventually, this will calculate the CMAP energy given
+  !psi,phi and the cmap parameter
+
+  use prmtop_dat_mod
+
+  implicit none
+
+  double precision, intent(in)             :: phi,psi
+  integer ,intent(in)                      :: cmap_idx
+  double precision, intent(out)            :: E !final CMAP energy
+  double precision, intent(out)            :: dPhi,dPsi !partitial derivatives
+
+
+  double precision                         :: phiFrac,psiFrac
+  double precision, dimension(2,2)         :: E_stencil,    dPhi_stencil,&
+                                    dPsi_stencil, dPhi_dPsi_stencil
+  double precision, dimension(4)           :: E_stencil_1D,    dPhi_stencil_1D,&
+                                    dPsi_stencil_1D, dPhi_dPsi_stencil_1D
+  integer                        :: i,j
+  integer                        :: x,y = 0
+  double precision,  dimension(4,4)        :: c = 0
+
+
+
+  !Work out nearest complete grid point on the CMAP grid from
+  !phi and psi and use this to form a 2x2 stencil
+  x =  int( (phi - gridOrigin)/(gbl_cmap_grid_step_size(cmap_idx)) ) + 1
+  y =  int( (psi - gridOrigin)/(gbl_cmap_grid_step_size(cmap_idx)) ) + 1
+
+  !We are currently at the bottom left of the inner 2x2 elements of the
+  !stencil, now move to the bottom left hand corner of the 4x4 stencil
+  !x = cmapGridWrapper(x-1)
+  !y = cmapGridWrapper(y-1)
+
+
+  !Work out the fraction of the CMAP grid step that the interpolated
+  !point takes up.
+  !This will give the remainder part and then it is divided by the step size
+  phiFrac = modulo( (phi - gridOrigin), &
+               dble(gbl_cmap_grid_step_size(cmap_idx)) ) / gbl_cmap_grid_step_size(cmap_idx)
+  psiFrac = modulo( (psi - gridOrigin), &
+               dble(gbl_cmap_grid_step_size(cmap_idx)) ) / gbl_cmap_grid_step_size(cmap_idx)
+
+ !2x2 stencil
+ !Set the stencils to the local CMAP grid region
+ !determined by psi and phi
+ do i=1,2
+   do j=1,2
+    E_stencil(i,j)    = gbl_cmap_grid(cmap_idx ,cmapGridWrapper( y+(i-1) ),&
+                                                cmapGridWrapper( x+(j-1) ) )
+    dPhi_stencil(i,j) = gbl_cmap_dPhi(cmap_idx,cmapGridWrapper( y+(i-1) ),&
+                                                cmapGridWrapper( x+(j-1) ) )
+    dPsi_stencil(i,j) = gbl_cmap_dPsi(cmap_idx,cmapGridWrapper( y+(i-1) ),&
+                                                cmapGridWrapper( x+(j-1) ) )
+    dPhi_dPsi_stencil(i,j) &
+                      = gbl_cmap_dPhi_dPsi(cmap_idx, cmapGridWrapper( y+(i-1) ),&
+                                                     cmapGridWrapper( x+(j-1) ) )
+   enddo
+  enddo
+
+#ifdef CHARMM_DEBUG
+    write(6,'(A,f10.3,f10.3)'),"phi, psi ",phi,psi
+    write(6,'(A,f10.5,f10.5)'),"phiFrac,psiFrac  ",phiFrac,psiFrac
+    write(6,'(a,i2)'),"CMAP grid coordinate of psi : ",x
+    write(6,'(a,i2)'),"CMAP grid coordinate of phi : ",y
+
+
+    write(6,'(A)'),""
+    write(6,'(A)'),"2x2 grid stencils:"
+    write(6,'(A)'),"CMAP:"
+
+    write(6,'(4(f9.6,2x))'),E_stencil(2,1:2)
+    write(6,'(4(f9.6,2x))'),E_stencil(1,1:2)
+
+    write(6,'(A)'),""
+
+    write(6,'(A)'),"dPhi:"
+
+    write(6,'(4(f9.6,2x))'),dPhi_stencil(2,1:2)
+    write(6,'(4(f9.6,2x))'),dPhi_stencil(1,1:2)
+
+    write(6,'(A)'),""
+
+    write(6,'(A)'),"dPsi:"
+
+    write(6,'(4(f9.6,2x))'),dPsi_stencil(2,1:2)
+    write(6,'(4(f9.6,2x))'),dPsi_stencil(1,1:2)
+
+    write(6,'(A)'),""
+
+    write(6,'(A)'),"dPhi_dPsi:"
+
+    write(6,'(4(f9.6,2x))'),dPhi_dPsi_stencil(2,1:2)
+    write(6,'(4(f9.6,2x))'),dPhi_dPsi_stencil(1,1:2)
+
+    write(6,'(A)'),""
+#endif
+
+  !Convert the 2x2 stencils into a 1D array for processing
+  !by weight_stencil.
+  !The array starts at the bottom left of the 2x2, working
+  !around counterclockwise:
+  !
+  !          4 3
+  !          1 2
+  !
+  !There may be a cleaner/better way of doing this
+
+  E_stencil_1D(1) = E_stencil(1,1)
+  E_stencil_1D(2) = E_stencil(1,2)
+  E_stencil_1D(3) = E_stencil(2,2)
+  E_stencil_1D(4) = E_stencil(2,1)
+
+  !DEBUG
+  !write(6,'(f9.6)'),E_stencil_1D
+
+  dPhi_stencil_1D(1) = dPhi_stencil(1,1)
+  dPhi_stencil_1D(2) = dPhi_stencil(1,2)
+  dPhi_stencil_1D(3) = dPhi_stencil(2,2)
+  dPhi_stencil_1D(4) = dPhi_stencil(2,1)
+
+  dPsi_stencil_1D(1) = dPsi_stencil(1,1)
+  dPsi_stencil_1D(2) = dPsi_stencil(1,2)
+  dPsi_stencil_1D(3) = dPsi_stencil(2,2)
+  dPsi_stencil_1D(4) = dPsi_stencil(2,1)
+
+  dPhi_dPsi_stencil_1D(1) = dPhi_dPsi_stencil(1,1)
+  dPhi_dPsi_stencil_1D(2) = dPhi_dPsi_stencil(1,2)
+  dPhi_dPsi_stencil_1D(3) = dPhi_dPsi_stencil(2,2)
+  dPhi_dPsi_stencil_1D(4) = dPhi_dPsi_stencil(2,1)
+
+  !Weight d{Psi,dPhi,dPhidPsi}_stencil
+  call weight_stencil(gbl_cmap_grid_step_size(cmap_idx), &
+                      E_stencil_1D,              &
+                      dPhi_stencil_1D,           &
+                      dPsi_stencil_1D,           &
+                      dPhi_dPsi_stencil_1D,      &
+                      c )
+
+  call bicubic_interpolation(phiFrac, psiFrac, c, E, dphi, dpsi)
+
+end subroutine charmm_calc_cmap_from_phi_psi
+
+
+
+
+end module cmap_mod
--- src/pmemd/src/dihedrals_imp.fpp	2009-10-14 12:47:40.000000000 -0700
+++ src/pmemd/src/dihedrals_imp.fpp	2009-10-14 15:51:37.000000000 -0700
@@ -0,0 +1,318 @@
+#include "copyright.i"
+
+!*******************************************************************************
+!
+! Module:  dihedrals_imp_mod
+!
+! Description:
+!          CHARMM FORCE FIELD SUPPORT MODULE
+!
+! This is the CHARMM module which is used to provide
+! support for the CHARMM force field within AMBER.
+! This contains support for CHARMM specifics such as
+! Urey-Bradley, CHARMM impropers and CMAP
+!
+! It is designed to be used with a special CHARMM prmtop
+! file generated by chamber.
+!
+! Chamber Authors: Mike Crowley (NREL)
+!                  Mark Williamson (SDSC)
+!                  Ross Walker (SDSC)
+!
+! CHARMM Module Authors: Mark Williamson (SDSC)
+!                        Ross Walker (SDSC)
+!
+! Date: Apr 2009.
+!
+!---------------------------------------------------------
+
+
+!*******************************************************************************
+!
+! Module:  dihedrals_imp_mod
+!
+! Description: <TBS>
+!              
+!*******************************************************************************
+
+module dihedrals_imp_mod
+
+  use gbl_datatypes_mod
+
+  implicit none
+
+! The following are derived from prmtop dihedral info:
+
+  integer, save                             :: cit_nimphi
+
+  type(dihed_imp_rec), allocatable, save    :: cit_dihed_imp(:)
+
+contains
+
+!*******************************************************************************
+!
+! Subroutine:  dihedrals_imp_setup
+!
+! Description:  <TBS>
+!
+!*******************************************************************************
+
+subroutine dihedrals_imp_setup(num_ints, num_reals, use_atm_map)
+
+  use parallel_dat_mod
+  use pmemd_lib_mod
+  use prmtop_dat_mod
+
+  implicit none
+
+! Formal arguments:
+
+  ! num_ints and num_reals are used to return allocation counts. Don't zero.
+
+  integer, intent(in out)       :: num_ints, num_reals
+  integer                       :: use_atm_map(natom)
+
+! Local variables:
+
+  integer               :: alloc_failed
+  type(dihed_imp_rec)   :: diheds_imp_copy(nimphi)
+  integer               :: atm_i, atm_j, atm_k, atm_l, diheds_imp_idx
+  integer               :: my_dihed_imp_cnt
+
+! This routine can handle reallocation, and thus can be called multiple
+! times.
+
+! Find all diheds for which this process owns either atom:
+
+  my_dihed_imp_cnt = 0
+
+  do diheds_imp_idx = 1, nimphi
+
+    atm_i = gbl_dihed_imp(diheds_imp_idx)%atm_i
+    atm_j = gbl_dihed_imp(diheds_imp_idx)%atm_j
+    atm_k = gbl_dihed_imp(diheds_imp_idx)%atm_k
+    atm_l = gbl_dihed_imp(diheds_imp_idx)%atm_l
+
+#ifdef MPI
+    if (gbl_atm_owner_map(atm_i) .eq. mytaskid) then
+      my_dihed_imp_cnt = my_dihed_imp_cnt + 1
+      diheds_imp_copy(my_dihed_imp_cnt) = gbl_dihed_imp(diheds_imp_idx)
+      use_atm_map(atm_i) = 1
+      use_atm_map(atm_j) = 1
+      use_atm_map(atm_k) = 1
+      use_atm_map(atm_l) = 1
+    else if (gbl_atm_owner_map(atm_j) .eq. mytaskid) then
+      my_dihed_imp_cnt = my_dihed_imp_cnt + 1 
+      diheds_imp_copy(my_dihed_imp_cnt) = gbl_dihed_imp(diheds_imp_idx)
+      use_atm_map(atm_i) = 1
+      use_atm_map(atm_j) = 1
+      use_atm_map(atm_k) = 1
+      use_atm_map(atm_l) = 1
+    else if (gbl_atm_owner_map(atm_k) .eq. mytaskid) then
+      my_dihed_imp_cnt = my_dihed_imp_cnt + 1
+      diheds_imp_copy(my_dihed_imp_cnt) = gbl_dihed_imp(diheds_imp_idx)
+      use_atm_map(atm_i) = 1
+      use_atm_map(atm_j) = 1
+      use_atm_map(atm_k) = 1
+      use_atm_map(atm_l) = 1
+    else if (gbl_atm_owner_map(atm_l) .eq. mytaskid) then
+      my_dihed_imp_cnt = my_dihed_imp_cnt + 1
+      diheds_imp_copy(my_dihed_imp_cnt) = gbl_dihed_imp(diheds_imp_idx)
+      use_atm_map(atm_i) = 1
+      use_atm_map(atm_j) = 1
+      use_atm_map(atm_k) = 1
+      use_atm_map(atm_l) = 1
+    end if
+#else
+    my_dihed_imp_cnt = my_dihed_imp_cnt + 1
+    diheds_imp_copy(my_dihed_imp_cnt) = gbl_dihed_imp(diheds_imp_idx)
+
+    use_atm_map(atm_i) = 1
+    use_atm_map(atm_j) = 1
+    use_atm_map(atm_k) = 1
+    use_atm_map(atm_l) = 1
+#endif
+
+  end do
+
+  cit_nimphi = my_dihed_imp_cnt
+
+  if (my_dihed_imp_cnt .gt. 0) then
+    if (allocated(cit_dihed_imp)) then
+      if (size(cit_dihed_imp) .lt. my_dihed_imp_cnt) then
+        num_ints = num_ints - size(cit_dihed_imp) * dihed_imp_rec_ints
+        deallocate(cit_dihed_imp)
+        allocate(cit_dihed_imp(my_dihed_imp_cnt), stat = alloc_failed)
+        if (alloc_failed .ne. 0) call setup_alloc_error
+        num_ints = num_ints + size(cit_dihed_imp) * dihed_imp_rec_ints
+      end if
+    else
+      allocate(cit_dihed_imp(my_dihed_imp_cnt), stat = alloc_failed)
+      if (alloc_failed .ne. 0) call setup_alloc_error
+      num_ints = num_ints + size(cit_dihed_imp) * dihed_imp_rec_ints
+    end if
+    cit_dihed_imp(1:my_dihed_imp_cnt) = diheds_imp_copy(1:my_dihed_imp_cnt)
+  end if
+
+#ifdef CUDA
+    !Placeholder
+!   call gpu_dihedrals_imp_setup(my_dihed_imp_cnt, cit_dihed_imp, gbl_imp_pk, gbl_imp_phase); 
+    write(mdout, '(a)') 'CUDA (GPU): Implementation does not currently support the'
+    write(mdout, '(a)') '            CHARMM force field.'
+    call mexit(6, 1)
+#endif
+ 
+  return
+
+end subroutine dihedrals_imp_setup
+
+!*******************************************************************************
+!
+! Subroutine:  get_dihed_energy
+!
+! Description: <TBS>
+!              
+!*******************************************************************************
+
+subroutine get_dihed_imp_energy(dihed_imp_cnt, dihed_imp, x, frc, ep)
+  ! Calculates CHARMM improper torsion terms.
+  ! E=K(w-weq)^2
+  !
+  !    l
+  !    |
+  !    i
+  !   / \
+  !  k   j
+  !
+  ! Where W is the angle between the plane ijk and jkl.
+
+  !use constants, only : RAD_TO_DEG, DEG_TO_RAD
+
+  use gbl_constants_mod
+  use mdin_ctrl_dat_mod
+  use parallel_dat_mod
+  use prmtop_dat_mod
+  use charmm_mod, only : AM_VAL_GEOM_torsion
+
+  implicit none
+
+! Formal arguments:
+
+  integer,             intent(in)     :: dihed_imp_cnt
+  type(dihed_imp_rec), intent(in)     :: dihed_imp(*)
+  double precision,    intent(in)     :: x(3, *)
+  double precision,    intent(inout)  :: frc(3, *)
+  double precision,    intent(inout)  :: ep
+
+
+! Local
+  double precision :: crd_ijkl(12),gradphi_ijkl(12),cosphi,sinphi
+  double precision :: phi,function_val
+  integer          :: m, jn, ic
+  integer          :: i, j, k, l
+  double precision :: epw, epl
+
+  epl = 0.d0
+
+  do jn = 1, dihed_imp_cnt
+
+    i = dihed_imp(jn)%atm_i
+    j = dihed_imp(jn)%atm_j
+    k = dihed_imp(jn)%atm_k
+    l = dihed_imp(jn)%atm_l
+
+    do m = 1,3 !First loop assign x, second assign y, and finally z
+      crd_ijkl(m)   = x(m, i)
+      crd_ijkl(m+3) = x(m, j)
+      crd_ijkl(m+6) = x(m, k)
+      crd_ijkl(m+9) = x(m, l)
+    enddo
+
+    call AM_VAL_GEOM_torsion(crd_ijkl,gradphi_ijkl,cosphi,sinphi)
+
+    ! Calculate the improper energy and add it to the AMBER dihedral
+    ! energy term.
+    !Note - when calculating phi acos only returns values between 0 and 180 degrees (in radians)
+    !       but if cosphi is 0.5d0 for example then phi could be -90 or +90 and we need to know
+    !       this when calculating the derviatives. However, a solution is given since we also
+    !       know sinphi - hence if cosphi is 0.5 and sinphi is 0.5 then phi is +90 degrees.
+    !       However, if cosphi is 0.5 and sinphi is -0.5 then phi is -90 degrees.
+    ! We need protection here to deal with the situation where ACOS has a singularity.
+    phi = sign(acos(cosphi),sinphi)
+
+    ic = dihed_imp(jn)%parm_idx
+
+    epw =(gbl_imp_pk(ic) * (phi - gbl_imp_phase(ic))**2)
+
+  ! Now add the force to the main force array.
+  ! Remember, force is the negative of the gradient
+    function_val  = -2.0d0 * gbl_imp_pk(ic) * ( phi - gbl_imp_phase(ic))
+
+#ifdef MPI
+! We use atm_i to determine who sums up the energy...
+    if (gbl_atm_owner_map(i) .eq. mytaskid) then
+      epl = epl  + epw
+      do m = 1,3
+        frc(m, i) = frc(m, i) + (gradphi_ijkl(m)   * function_val)
+      enddo
+    end if
+
+    if (gbl_atm_owner_map(j) .eq. mytaskid) then
+      do m = 1,3
+        frc(m, j) = frc(m, j) + (gradphi_ijkl(m+3) * function_val)
+      enddo
+    end if
+
+    if (gbl_atm_owner_map(k) .eq. mytaskid) then
+      do m = 1,3
+        frc(m, k) = frc(m, k) + (gradphi_ijkl(m+6) * function_val)
+      enddo
+    end if
+
+    if (gbl_atm_owner_map(l) .eq. mytaskid) then
+      do m = 1,3
+        frc(m, l) = frc(m, l) + (gradphi_ijkl(m+9) * function_val)
+      enddo
+    end if
+#else
+
+    do m = 1,3
+      frc(m, i) = frc(m, i) + (gradphi_ijkl(m)   * function_val)
+      frc(m, j) = frc(m, j) + (gradphi_ijkl(m+3) * function_val)
+      frc(m, k) = frc(m, k) + (gradphi_ijkl(m+6) * function_val)
+      frc(m, l) = frc(m, l) + (gradphi_ijkl(m+9) * function_val)
+    end do
+
+   epl = epl + epw
+#endif
+
+!#ifdef DEBUG
+!        write(6,'(10x,a,i1)'),"Mytaskid ",mytaskid
+!        write(6,'(10x,a,i1)'),"Improper ",jn
+!        write(6,'(10x,a,i5,i5,i5,i5)'),"Atoms: ",i,j,k,l
+!        write(6,'( 10x,a)'),"coordinates"
+!        write(6,'( 10x,a1,3(f10.6,x) )'),"i",crd_ijkl(1:3)
+!        write(6,'( 10x,a1,3(f10.6,x) )'),"j",crd_ijkl(4:6)
+!        write(6,'( 10x,a1,3(f10.6,x) )'),"k",crd_ijkl(7:9)
+!        write(6,'( 10x,a1,3(f10.6,x) )'),"l",crd_ijkl(10:12)
+!        write(6,'(a)'),""
+!        write(6,'( 10x,a10,f8.3 )'),"Angle: ",phi
+!        write(6,'(a)'),""
+!        write(6,'( 10x,a10,f8.3 )'),"Energy: ",epl
+!        write(6,'( 10x,a20,f8.3 )'),"Function value ",function_val
+!        write(6,'(a)'),""
+!        write(6,'( 10x,a6,3(f10.6,x) )'),"grad_i",gradphi_ijkl(1:3)
+!        write(6,'( 10x,a6,3(f10.6,x) )'),"grad_j",gradphi_ijkl(4:6)
+!        write(6,'( 10x,a6,3(f10.6,x) )'),"grad_k",gradphi_ijkl(7:9)
+!        write(6,'( 10x,a6,3(f10.6,x) )'),"grad_l",gradphi_ijkl(10:12)
+!        write(6,'(a)'),""
+!        write(6,'(a)'),""
+!#endif
+  end do
+
+  ep = epl
+
+  return
+end subroutine get_dihed_imp_energy
+
+end module dihedrals_imp_mod
--- src/pmemd/src/dynamics.fpp	2008-02-05 18:28:03.000000000 -0800
+++ src/pmemd/src/dynamics.fpp	2009-10-14 15:51:01.000000000 -0700
@@ -502,10 +502,12 @@
       vel(1,j) = (vel(1,j) * c_explic + (frc(1,j) + fln1) * wfac) * c_implic
       vel(2,j) = (vel(2,j) * c_explic + (frc(2,j) + fln2) * wfac) * c_implic
       vel(3,j) = (vel(3,j) * c_explic + (frc(3,j) + fln3) * wfac) * c_implic
+#ifndef NO_NTT3_SYNC
     else
       call gauss(0.d0, 1.d0)
       call gauss(0.d0, 1.d0)
       call gauss(0.d0, 1.d0)
+#endif
     end if
 #else
     wfac = mass_inv(j) * dtx
--- src/pmemd/src/extra_pnts_nb14.fpp	2009-10-14 12:46:46.000000000 -0700
+++ src/pmemd/src/extra_pnts_nb14.fpp	2009-10-14 12:49:42.000000000 -0700
@@ -203,7 +203,7 @@
 ! Local variables:
 
   integer               :: alloc_failed
-  integer               :: nb14_copy(2, gbl_nb14_cnt)
+  integer               :: nb14_copy(3, gbl_nb14_cnt)
   integer               :: atm_i, atm_j, nb14_idx
 
 ! This routine can handle reallocation, and thus can be called multiple
@@ -217,6 +217,7 @@
 
     atm_i = gbl_nb14(1, nb14_idx)
     atm_j = gbl_nb14(2, nb14_idx)
+!    nb14_parm_idx = gbl_nb14(3, nb14_idx)
 
 #ifdef MPI
     if (gbl_atm_owner_map(atm_i) .eq. mytaskid) then
@@ -241,25 +242,21 @@
 
   if (cit_nb14_cnt .gt. 0) then
     if (allocated(cit_nb14)) then
-      if (size(cit_nb14) .lt. cit_nb14_cnt * 2) then
-        num_ints = num_ints - size(cit_nb14) * 2
+      if (size(cit_nb14) .lt. cit_nb14_cnt * 3) then
+        num_ints = num_ints - size(cit_nb14) * 3
         deallocate(cit_nb14)
-        allocate(cit_nb14(2, cit_nb14_cnt), stat = alloc_failed)
+        allocate(cit_nb14(3, cit_nb14_cnt), stat = alloc_failed)
         if (alloc_failed .ne. 0) call setup_alloc_error
-        num_ints = num_ints + size(cit_nb14) * 2
+        num_ints = num_ints + size(cit_nb14) * 3
       end if
     else
-      allocate(cit_nb14(2, cit_nb14_cnt), stat = alloc_failed)
+      allocate(cit_nb14(3, cit_nb14_cnt), stat = alloc_failed)
       if (alloc_failed .ne. 0) call setup_alloc_error
-      num_ints = num_ints + size(cit_nb14) * 2
+      num_ints = num_ints + size(cit_nb14) * 3
     end if
     cit_nb14(:, 1:cit_nb14_cnt) = nb14_copy(:, 1:cit_nb14_cnt)
   end if
-
-!BEGIN DBG
-! write(0,*)'task, cit_nb14_cnt =', mytaskid, cit_nb14_cnt
-!END DBG
-
+  
   return
 
 end subroutine nb14_setup
@@ -289,7 +286,7 @@
 
   integer               :: alloc_failed
 
-  allocate(gbl_nb14(2, max_nb14), &
+  allocate(gbl_nb14(3, max_nb14), &
            stat = alloc_failed)
 
   if (alloc_failed .ne. 0) call setup_alloc_error
@@ -330,7 +327,7 @@
 
   allocate(ep_frames(max_frames), &
            ep_lcl_crd(3, 2, max_frames), &
-           gbl_nb14(2, max_nb14), &
+           gbl_nb14(3, max_nb14), &
            stat = alloc_failed)
 
   if (alloc_failed .ne. 0) call setup_alloc_error
@@ -387,7 +384,7 @@
 
   ! All callers need the nb14 stuff...
 
-  call mpi_bcast(gbl_nb14, gbl_nb14_cnt * 2, mpi_integer, 0, &
+  call mpi_bcast(gbl_nb14, gbl_nb14_cnt * 3, mpi_integer, 0, &
                  mpi_comm_world, err_code_mpi)
 
 
@@ -452,6 +449,7 @@
         gbl_nb14_cnt = gbl_nb14_cnt + 1
         gbl_nb14(1, gbl_nb14_cnt) = gbl_dihed(dihed_idx)%atm_i
         gbl_nb14(2, gbl_nb14_cnt) = gbl_dihed(dihed_idx)%atm_l
+        gbl_nb14(3, gbl_nb14_cnt) = gbl_dihed(dihed_idx)%parm_idx
     end if
   end do  !  n = 1, nphih + nphia
 
@@ -494,6 +492,7 @@
   integer, allocatable  :: i12(:,:)
   integer, allocatable  :: i13(:,:)
   integer, allocatable  :: i14(:,:)
+  integer, allocatable  :: nb_14_list(:,:)
   integer, allocatable  :: s3(:)
    
   integer               :: n
@@ -539,6 +538,7 @@
            i12(2, 3 * (nbonh + nbona)), &
            i13(2, 3 * (ntheth + ntheta)), &
            i14(2, 3 * (nphih + nphia)), &
+           nb_14_list(3,nphih + nphia), &
            s3(maxa), &
            stat = alloc_failed)
 
@@ -555,6 +555,7 @@
   i12(:,:) = 0
   i13(:,:) = 0
   i14(:,:) = 0
+  nb_14_list(:,:) = 0
 
   call get_nghbrs(nghbrs, hnghbrs, enghbrs, numnghbr, epowner, epbtyp)
 
@@ -571,12 +572,12 @@
                      i11, i12, i13, i14, offset, test)
   end if
    
-  ! Reuse i14() and then copy to permanent:
+  ! Use nb_14_list and then copy to permanent:
    
-  call build_nb14(i14, gbl_nb14_cnt, max14, epowner, numnghbr, enghbrs, &
+  call build_nb14(nb_14_list, gbl_nb14_cnt, max14, epowner, numnghbr, enghbrs, &
                   natom, chngmask, verbose)
 
-  call copy_nb14(i14, gbl_nb14, gbl_nb14_cnt)
+  call copy_nb14(nb_14_list, gbl_nb14, gbl_nb14_cnt)
    
   ! if frameon = 1 use frames and forces to define ep's;
   ! else use their masses and amber force params
@@ -623,7 +624,7 @@
   end if
    
   deallocate(epbtyp, nghbrs, hnghbrs, enghbrs, numnghbr, epowner, offset, &
-             test, i11, i12, i13, i14, s3)
+             test, i11, i12, i13, i14, nb_14_list, s3)
 
   return
 
@@ -1214,7 +1215,7 @@
 
 ! Formal arguments:
 
-  integer               :: nb14(2, *)
+  integer               :: nb14(3, *)
   integer               :: nb14_cnt
   integer               :: maxnb14
   integer               :: epowner(*)
@@ -1238,7 +1239,7 @@
     call mexit(6, 1)
   end if
 
-  call sort_pairs(nb14, nb14_cnt, atm_cnt)
+  call sort_pairs_14_nb(nb14, nb14_cnt, atm_cnt)
 
   if (verbose .gt. 0) write(6, '(a, i6)') &
     '| EXTRA_PTS, build_nb14: num of 14 terms = ', nb14_cnt
@@ -1270,8 +1271,8 @@
 
 ! Formal arguments:
 
-  integer       :: from14(2, *)
-  integer       :: to14(2, *)
+  integer       :: from14(3, *)
+  integer       :: to14(3, *)
   integer       :: nb14_cnt
 
 ! Local variables:
@@ -1281,6 +1282,7 @@
   do n = 1, nb14_cnt
     to14(1, n) = from14(1, n)
     to14(2, n) = from14(2, n)
+    to14(3, n) = from14(3, n)
   end do
 
   return
@@ -1740,6 +1742,97 @@
 end subroutine sort_pairs 
 
 !*******************************************************************************!
+! Internal Subroutine:  sort_pairs_14_nb
+!
+! Description: <TBS>
+!
+!*******************************************************************************
+
+subroutine sort_pairs_14_nb(nb_14_list, num, atm_cnt)
+
+  implicit none
+
+! Formal arguments:
+
+  integer       :: nb_14_list(3, *)
+  integer       :: num
+  integer       :: atm_cnt
+
+! Local variables:
+
+  integer       :: i, j, k, m, n, ntot, parm_idx
+  integer       :: scr1(atm_cnt), scr2(atm_cnt), scr3(maxa), scr4(maxa)
+
+ !Indexes of nb_14_list = 1,j,parm_index
+ !First pass, make sure the first index contains the lowest number. Ignore
+ !index 3 here since this won't change anything.
+
+  do n = 1, num
+    i = nb_14_list(1, n)
+    j = nb_14_list(2, n)
+    if (i .lt. j) then
+      nb_14_list(1, n) = i
+      nb_14_list(2, n) = j
+    else
+      nb_14_list(1, n) = j
+      nb_14_list(2, n) = i
+    end if
+  end do
+   
+  ! Now get rid of duplicates:
+   
+  ! First pass:
+  scr1(1:atm_cnt) = 0 
+  do n = 1, num
+    i = nb_14_list(1, n)
+    scr1(i) = scr1(i) + 1
+  end do
+
+  scr2(1) = 0
+  do n = 2, atm_cnt
+    scr2(n) = scr2(n - 1) + scr1(n - 1)
+    scr1(n - 1) = 0
+  end do
+  scr1(atm_cnt) = 0
+   
+  ! Second pass:
+   
+  do n = 1, num
+    i = nb_14_list(1, n)
+    j = nb_14_list(2, n)
+    parm_idx = nb_14_list(3, n)
+    scr1(i) = scr1(i) + 1
+    scr3(scr1(i) + scr2(i)) = j
+    scr4(scr1(i) + scr2(i)) = parm_idx
+  end do
+
+  scr2(1:atm_cnt) = 0
+   
+  ! Now trim them:
+   
+  ntot = 0
+  k = 0
+  do n = 1, atm_cnt
+    do m = 1, scr1(n)
+      j = scr3(ntot + m)
+      parm_idx = scr4(ntot + m)
+      if (scr2(j) .ne. n) then
+        k = k + 1
+        nb_14_list(1, k) = n
+        nb_14_list(2, k) = j
+        nb_14_list(3, k) = parm_idx
+        scr2(j) = n
+      end if
+    end do
+    ntot = ntot + scr1(n)
+  end do
+  num = k
+   
+  return
+
+end subroutine sort_pairs_14_nb
+
+!*******************************************************************************!
 ! Internal Subroutine:  add_one_list_iblo
 !
 ! Description: <TBS>
@@ -1811,7 +1904,7 @@
 !
 !*******************************************************************************
 
-subroutine do_14pairs(list, num, maxnb14, epowner, numnghbr, enghbrs, &
+subroutine do_14pairs(nb_14_list, num, maxnb14, epowner, numnghbr, enghbrs, &
                       ifail, chngmask)
 
   use prmtop_dat_mod
@@ -1820,7 +1913,7 @@
 
 ! Formal arguments:
 
-  integer               :: list(2, *)
+  integer               :: nb_14_list(3, *)
   integer               :: num
   integer               :: maxnb14
   integer               :: epowner(*)
@@ -1831,7 +1924,7 @@
 
 ! Local variables:
 
-  integer               :: atm_i, atm_l
+  integer               :: atm_i, atm_l, parm_idx
   integer               :: i, j, n, ni, nl
 
   ifail = 0
@@ -1844,14 +1937,16 @@
 
       atm_i = gbl_dihed(n)%atm_i
       atm_l = gbl_dihed(n)%atm_l
+      parm_idx = gbl_dihed(n)%parm_idx
       if (chngmask .eq. 0) then
         if (num + 1 .gt. maxnb14) then
           ifail = 1
           return
         end if
         num = num + 1
-        list(1, num) = atm_i
-        list(2, num) = atm_l
+        nb_14_list(1, num) = atm_i
+        nb_14_list(2, num) = atm_l
+        nb_14_list(3, num) = parm_idx  !used for lookup into scnb and scee arrays.
       else
         ! Check neither is extra. Count this bond and also extra attached:
         if (epowner(atm_i) .eq. 0 .and. epowner(atm_l) .eq. 0) then
@@ -1862,23 +1957,27 @@
             return
           end if
           num = num + 1
-          list(1, num) = atm_i
-          list(2, num) = atm_l
+          nb_14_list(1, num) = atm_i
+          nb_14_list(2, num) = atm_l
+          nb_14_list(3, num) = parm_idx  !used for lookup into scnb and scee arrays.
           do i = 1, ni
             num = num + 1
-            list(1, num) = enghbrs(i, atm_i)
-            list(2, num) = atm_l
+            nb_14_list(1, num) = enghbrs(i, atm_i)
+            nb_14_list(2, num) = atm_l
+            nb_14_list(3, num) = parm_idx  !used for lookup into scnb and scee arrays.
           end do
           do j = 1, nl
             num = num + 1
-            list(1, num) = atm_i
-            list(2, num) = enghbrs(j, atm_l)
+            nb_14_list(1, num) = atm_i
+            nb_14_list(2, num) = enghbrs(j, atm_l)
+            nb_14_list(3, num) = parm_idx  !used for lookup into scnb and scee arrays.
           end do
           do i = 1, ni
             do j = 1, nl
-                     num = num + 1
-                     list(1, num) = enghbrs(i, atm_i)
-                     list(2, num) = enghbrs(j, atm_l)
+              num = num + 1
+              nb_14_list(1, num) = enghbrs(i, atm_i)
+              nb_14_list(2, num) = enghbrs(j, atm_l)
+              nb_14_list(3, num) = parm_idx  !used for lookup into scnb and scee arrays.
             end do
           end do
         end if
@@ -2402,8 +2501,7 @@
 subroutine get_nb14_energy(charge, crd, frc, iac, ico, cn1, cn2, &
                            nb14, nb14_cnt, ee14, enb14, e14vir)
 
-  use mdin_ctrl_dat_mod, only : scee, scnb
-  use prmtop_dat_mod, only : ntypes
+  use prmtop_dat_mod, only : ntypes, gbl_one_scee, gbl_one_scnb
   use parallel_dat_mod
 
   implicit none
@@ -2417,7 +2515,7 @@
   integer, intent(in)                           :: ico(*)
   double precision, intent(in)                  :: cn1(*)
   double precision, intent(in)                  :: cn2(*)
-  integer, intent(in)                           :: nb14(2, *)
+  integer, intent(in)                           :: nb14(3, *)
   integer, intent(in)                           :: nb14_cnt
   double precision, intent(out)                 :: ee14
   double precision, intent(out)                 :: enb14
@@ -2425,7 +2523,7 @@
    
 ! Local variables:
 
-  integer               :: n, i, j, ic
+  integer               :: n, i, j, ic, parm_idx
   integer               :: ntypes_lcl
   logical               :: do_virial
   double precision      :: dx, dy, dz, r2, r2inv, rinv
@@ -2434,21 +2532,23 @@
   ee14 = 0.d0
   enb14 = 0.d0
 
-#ifdef MPI
-  if (nb14_cnt .eq. 0) return
-#endif
-
-  scee0 = 1.d0 / scee
-  scnb0 = 1.d0 / scnb
-  ntypes_lcl = ntypes
-
   do_virial = present(e14vir)
 
   if (do_virial) e14vir(:, :) = 0.d0
 
+  if (nb14_cnt .eq. 0) return
+
+!RCW Temp
+!  scee0 = gbl_one_scee(1)
+!  scnb0 = gbl_one_scnb(1)
+  ntypes_lcl = ntypes
+
   do n = 1, nb14_cnt
     i = nb14(1, n)
     j = nb14(2, n)
+    parm_idx = nb14(3, n)
+    scee0 = gbl_one_scee(parm_idx)
+    scnb0 = gbl_one_scnb(parm_idx)
     dx = crd(1, j) - crd(1, i)
     dy = crd(2, j) - crd(2, i)
     dz = crd(3, j) - crd(3, i)
@@ -2456,7 +2556,7 @@
     rinv = sqrt(1.d0 / r2)
     r2inv = rinv * rinv
     r6 = r2inv * r2inv * r2inv
-    g = charge(i) * charge(j) * rinv
+    g = charge(i) * charge(j) * rinv * scee0
     ic = ico(ntypes_lcl * (iac(i) - 1) + iac(j))
     if (ic .ne. 0) then
       f6 = cn2(ic) * r6
@@ -2465,7 +2565,7 @@
       f6 = 0.d0
       f12 = 0.d0
     end if
-    df = (scee0 * g + scnb0 * (12.d0 * f12 - 6.d0 * f6)) * r2inv
+    df = (g + scnb0 * (12.d0 * f12 - 6.d0 * f6)) * r2inv
 
 #ifdef MPI
 ! We use i to determine who sums up the energy...
@@ -2473,7 +2573,7 @@
     if (gbl_atm_owner_map(i) .eq. mytaskid) then
 
       ee14 = ee14 + g
-      enb14 = enb14 + f12 - f6
+      enb14 = enb14 + (f12 - f6) * scnb0
 
       frc(1, i) = frc(1, i) - df * dx
       frc(2, i) = frc(2, i) - df * dy
@@ -2501,7 +2601,7 @@
 #else
 
     ee14 = ee14 + g
-    enb14 = enb14 + f12 - f6
+    enb14 = enb14 + (f12 - f6) * scnb0
     frc(1, i) = frc(1, i) - df * dx
     frc(2, i) = frc(2, i) - df * dy
     frc(3, i) = frc(3, i) - df * dz
@@ -2527,9 +2627,6 @@
     e14vir(3, 2) = e14vir(2, 3)
   end if
 
-  ee14 = ee14 * scee0
-  enb14 = enb14 * scnb0
-
   return
 
 end subroutine get_nb14_energy 
--- src/pmemd/src/f90depends	2008-04-16 10:44:51.000000000 -0700
+++ src/pmemd/src/f90depends	2009-10-14 12:59:59.000000000 -0700
@@ -4,6 +4,12 @@
 angles.o: prmtop_dat.o
 angles.o: nmr_calls.o
 angles.o: copyright.i
+angles_ub.o: gbl_datatypes.o
+angles_ub.o: parallel_dat.o
+angles_ub.o: pmemd_lib.o
+angles_ub.o: prmtop_dat.o
+angles_ub.o: nmr_calls.o
+angles_ub.o: copyright.i
 bintraj.o: file_io_dat.o
 bintraj.o: mdin_ctrl_dat.o
 bintraj.o: pmemd_lib.o
@@ -19,10 +25,24 @@
 bonds.o: nmr_calls.o
 bonds.o: copyright.i
 bspline.o: copyright.i
+charmm.o: file_io_dat.o
+charmm.o: pmemd_lib.o
+charmm.o: copyright.i
+charmm_gold.o: pme_force.o
+charmm_gold.o: gb_force.o
+charmm_gold.o: copyright.i
 cit.o: gbl_datatypes.o
 cit.o: img.o
 cit.o: pbc.o
 cit.o: copyright.i
+cmap.o: gbl_datatypes.o
+cmap.o: parallel_dat.o
+cmap.o: pmemd_lib.o
+cmap.o: prmtop_dat.o
+cmap.o: gbl_constants.o
+cmap.o: mdin_ctrl_dat.o
+cmap.o: charmm.o
+cmap.o: copyright.i
 constraints.o: pmemd_lib.o
 constraints.o: parallel_dat.o
 constraints.o: file_io.o
@@ -38,6 +58,14 @@
 dihedrals.o: gbl_constants.o
 dihedrals.o: mdin_ctrl_dat.o
 dihedrals.o: copyright.i
+dihedrals_imp.o: gbl_datatypes.o
+dihedrals_imp.o: parallel_dat.o
+dihedrals_imp.o: pmemd_lib.o
+dihedrals_imp.o: prmtop_dat.o
+dihedrals_imp.o: gbl_constants.o
+dihedrals_imp.o: mdin_ctrl_dat.o
+dihedrals_imp.o: charmm.o
+dihedrals_imp.o: copyright.i
 dynamics.o: dynamics_dat.o
 dynamics.o: parallel_dat.o
 dynamics.o: prfs.o
@@ -64,7 +92,6 @@
 extra_pnts_nb14.o: prmtop_dat.o
 extra_pnts_nb14.o: mdin_ewald_dat.o
 extra_pnts_nb14.o: gbl_constants.o
-extra_pnts_nb14.o: mdin_ctrl_dat.o
 extra_pnts_nb14.o: copyright.i
 fft1d.o: file_io_dat.o
 fft1d.o: pmemd_lib.o
@@ -75,9 +102,12 @@
 file_io.o: copyright.i
 gb_alltasks_setup.o: file_io_dat.o
 gb_alltasks_setup.o: angles.o
+gb_alltasks_setup.o: angles_ub.o
+gb_alltasks_setup.o: cmap.o
 gb_alltasks_setup.o: bonds.o
 gb_alltasks_setup.o: constraints.o
 gb_alltasks_setup.o: dihedrals.o
+gb_alltasks_setup.o: dihedrals_imp.o
 gb_alltasks_setup.o: dynamics.o
 gb_alltasks_setup.o: dynamics_dat.o
 gb_alltasks_setup.o: extra_pnts_nb14.o
@@ -92,6 +122,8 @@
 gb_alltasks_setup.o: pmemd_lib.o
 gb_alltasks_setup.o: prmtop_dat.o
 gb_alltasks_setup.o: random.o
+gb_alltasks_setup.o: charmm.o
+gb_alltasks_setup.o: mdin_debugf_dat.o
 gb_alltasks_setup.o: copyright.i
 gb_ene.o: gbl_datatypes.o
 gb_ene.o: gbl_constants.o
@@ -103,9 +135,12 @@
 gb_ene.o: copyright.i
 gb_force.o: gbl_datatypes.o
 gb_force.o: angles.o
+gb_force.o: angles_ub.o
 gb_force.o: bonds.o
 gb_force.o: constraints.o
 gb_force.o: dihedrals.o
+gb_force.o: dihedrals_imp.o
+gb_force.o: cmap.o
 gb_force.o: extra_pnts_nb14.o
 gb_force.o: gb_ene.o
 gb_force.o: inpcrd_dat.o
@@ -118,6 +153,8 @@
 gb_force.o: prmtop_dat.o
 gb_force.o: runfiles.o
 gb_force.o: timers.o
+gb_force.o: charmm.o
+gb_force.o: mdin_debugf_dat.o
 gb_force.o: dynamics_dat.o
 gb_force.o: copyright.i
 gb_parallel.o: parallel_dat.o
@@ -183,6 +220,8 @@
 master_setup.o: prmtop_dat.o
 master_setup.o: parallel_dat.o
 master_setup.o: parallel.o
+master_setup.o: cmap.o
+master_setup.o: mdin_debugf_dat.o
 master_setup.o: bintraj.o
 master_setup.o: copyright.i
 mdin_ctrl_dat.o: file_io_dat.o
@@ -190,6 +229,13 @@
 mdin_ctrl_dat.o: gbl_constants.o
 mdin_ctrl_dat.o: parallel_dat.o
 mdin_ctrl_dat.o: pmemd_lib.o
+mdin_debugf_dat.o: file_io_dat.o
+mdin_debugf_dat.o: file_io.o
+mdin_debugf_dat.o: charmm.o
+mdin_debugf_dat.o: mdin_ewald_dat.o
+mdin_debugf_dat.o: gbl_constants.o
+mdin_debugf_dat.o: pmemd_lib.o
+mdin_debugf_dat.o: parallel_dat.o
 mdin_ewald_dat.o: file_io_dat.o
 mdin_ewald_dat.o: axis_optimize.o
 mdin_ewald_dat.o: file_io.o
@@ -198,6 +244,7 @@
 mdin_ewald_dat.o: parallel_dat.o
 mdin_ewald_dat.o: pmemd_lib.o
 mdin_ewald_dat.o: fft1d.o
+mdin_ewald_dat.o: charmm.o
 mdin_ewald_dat.o: prmtop_dat.o
 mol_list.o: gbl_datatypes.o
 mol_list.o: parallel_dat.o
@@ -257,12 +304,16 @@
 parallel.o: inpcrd_dat.o
 parallel.o: shake.o
 parallel.o: angles.o
+parallel.o: angles_ub.o
+parallel.o: cmap.o
 parallel.o: bonds.o
 parallel.o: cit.o
 parallel.o: dihedrals.o
+parallel.o: dihedrals_imp.o
 parallel.o: extra_pnts_nb14.o
 parallel.o: nb_exclusions.o
 parallel.o: pbc.o
+parallel.o: charmm.o
 parallel.o: mol_list.o
 parallel.o: copyright.i
 parallel_dat.o: gbl_datatypes.o
@@ -279,10 +330,13 @@
 pbc.o: prmtop_dat.o
 pme_alltasks_setup.o: file_io_dat.o
 pme_alltasks_setup.o: angles.o
+pme_alltasks_setup.o: angles_ub.o
 pme_alltasks_setup.o: bonds.o
 pme_alltasks_setup.o: cit.o
 pme_alltasks_setup.o: constraints.o
 pme_alltasks_setup.o: dihedrals.o
+pme_alltasks_setup.o: dihedrals_imp.o
+pme_alltasks_setup.o: cmap.o
 pme_alltasks_setup.o: dynamics.o
 pme_alltasks_setup.o: dynamics_dat.o
 pme_alltasks_setup.o: extra_pnts_nb14.o
@@ -307,6 +361,8 @@
 pme_alltasks_setup.o: pmemd_lib.o
 pme_alltasks_setup.o: prmtop_dat.o
 pme_alltasks_setup.o: random.o
+pme_alltasks_setup.o: charmm.o
+pme_alltasks_setup.o: mdin_debugf_dat.o
 pme_alltasks_setup.o: copyright.i
 pme_blk_fft.o: fft1d.o
 pme_blk_fft.o: pme_recip_dat.o
@@ -369,9 +425,12 @@
 pme_force.o: pmemd_lib.o
 pme_force.o: parallel_dat.o
 pme_force.o: angles.o
+pme_force.o: angles_ub.o
 pme_force.o: bonds.o
 pme_force.o: constraints.o
 pme_force.o: dihedrals.o
+pme_force.o: dihedrals_imp.o
+pme_force.o: cmap.o
 pme_force.o: dynamics_dat.o
 pme_force.o: dynamics.o
 pme_force.o: ene_frc_splines.o
@@ -390,6 +449,8 @@
 pme_force.o: parallel.o
 pme_force.o: pbc.o
 pme_force.o: runfiles.o
+pme_force.o: charmm.o
+pme_force.o: mdin_debugf_dat.o
 pme_force.o: gbl_constants.o
 pme_force.o: axis_optimize.o
 pme_force.o: file_io_dat.o
@@ -491,6 +552,7 @@
 prmtop_dat.o: gbl_constants.o
 prmtop_dat.o: mdin_ctrl_dat.o
 prmtop_dat.o: nextprmtop_section.o
+prmtop_dat.o: charmm.o
 prmtop_dat.o: copyright.i
 random.o: file_io_dat.o
 random.o: pmemd_lib.o
@@ -507,6 +569,7 @@
 runfiles.o: mdin_ewald_dat.o
 runfiles.o: nmr_calls.o
 runfiles.o: parallel_dat.o
+runfiles.o: charmm.o
 runfiles.o: copyright.i
 runmd.o: cit.o
 runmd.o: constraints.o
@@ -559,6 +622,7 @@
 runmin.o: state_info.o
 runmin.o: timers.o
 runmin.o: runfiles.o
+runmin.o: charmm.o
 runmin.o: copyright.i
 shake.o: mdin_ctrl_dat.o
 shake.o: parallel_dat.o
--- src/pmemd/src/fft1d.fpp	2006-04-03 16:35:48.000000000 -0700
+++ src/pmemd/src/fft1d.fpp	2009-10-14 15:50:35.000000000 -0700
@@ -426,6 +426,11 @@
 
   integer       :: nq, nl
 
+  if ( n < 1 ) then
+    result = 0
+    return
+  end if
+
 ! Don't modify n:
 
   nl = n
--- src/pmemd/src/gb_alltasks_setup.fpp	2008-03-28 14:20:54.000000000 -0700
+++ src/pmemd/src/gb_alltasks_setup.fpp	2009-10-14 13:02:25.000000000 -0700
@@ -28,9 +28,12 @@
 subroutine gb_alltasks_setup(num_ints, num_reals)
 
   use angles_mod
+  use angles_ub_mod
+  use cmap_mod
   use bonds_mod
   use constraints_mod
   use dihedrals_mod
+  use dihedrals_imp_mod
   use dynamics_mod
   use dynamics_dat_mod
   use extra_pnts_nb14_mod
@@ -46,6 +49,8 @@
   use pmemd_lib_mod
   use prmtop_dat_mod
   use random_mod
+  use charmm_mod, only : charmm_active
+  use mdin_debugf_dat_mod
 
   implicit none
 
@@ -94,6 +99,8 @@
 
   call gb_parallel_setup(num_ints, num_reals)
 
+  call bcast_mdin_debugf_dat()
+
   ! Bond-angle-dihedral ownership needs to be established.  We use the
   ! use_atm_map here; in reality the atom usage info will not be kept for
   ! GB though.
@@ -101,6 +108,11 @@
   call bonds_setup(num_ints, num_reals, use_atm_map)
   call angles_setup(num_ints, num_reals, use_atm_map)
   call dihedrals_setup(num_ints, num_reals, use_atm_map)
+  if (charmm_active) then
+    call angles_ub_setup(num_ints, num_reals, use_atm_map)
+    call dihedrals_imp_setup(num_ints, num_reals, use_atm_map)
+    call cmap_setup(num_ints, num_reals, use_atm_map)
+  endif
   call nb14_setup(num_ints, num_reals, use_atm_map)
 
 #else /* begin non-MPI code */
@@ -112,6 +124,11 @@
   call bonds_setup(num_ints, num_reals, use_atm_map)
   call angles_setup(num_ints, num_reals, use_atm_map)
   call dihedrals_setup(num_ints, num_reals, use_atm_map)
+  if (charmm_active) then
+    call angles_ub_setup(num_ints, num_reals, use_atm_map)
+    call dihedrals_imp_setup(num_ints, num_reals, use_atm_map)
+    call cmap_setup(num_ints, num_reals, use_atm_map)
+  endif
   call nb14_setup(num_ints, num_reals, use_atm_map)
 
   ! gbl_bond is still needed for shake setup and resetup, but gbl_angle and
@@ -119,6 +136,13 @@
 
   num_ints = num_ints - size(gbl_angle) * angle_rec_ints
   num_ints = num_ints - size(gbl_dihed) * dihed_rec_ints
+  if (charmm_active) then
+    num_ints = num_ints - size(gbl_angle_ub) * angle_ub_rec_ints
+    num_ints = num_ints - size(gbl_dihed_imp) * dihed_imp_rec_ints
+    num_ints = num_ints - size(gbl_cmap) * cmap_rec_ints
+
+    deallocate(gbl_angle_ub, gbl_dihed_imp, gbl_cmap)
+  endif
 
   deallocate(gbl_angle, gbl_dihed)
 
@@ -139,6 +163,7 @@
     call all_atom_belly(natom, atm_igroup, atm_vel)
   end if
 
+
   return
 
 end subroutine gb_alltasks_setup
--- src/pmemd/src/gb_force.fpp	2008-03-28 14:20:54.000000000 -0700
+++ src/pmemd/src/gb_force.fpp	2009-10-14 13:09:36.000000000 -0700
@@ -30,12 +30,17 @@
     double precision    :: vdw_14
     double precision    :: elec_14
     double precision    :: restraint
+    double precision    :: angle_ub !CHARMM Urey-Bradley Energy
+    double precision    :: imp      !CHARMM Improper Energy
+    double precision    :: cmap     !CHARMM CMAP
+
   end type gb_pot_ene_rec
 
-  integer, parameter    :: gb_pot_ene_rec_size = 10
+  integer, parameter    :: gb_pot_ene_rec_size = 13
 
   type(gb_pot_ene_rec), parameter      :: null_gb_pot_ene_rec = &
-    gb_pot_ene_rec(0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0)
+    gb_pot_ene_rec(0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,&
+                   0.d0,0.d0,0.d0)
 
 contains
 
@@ -50,9 +55,12 @@
 subroutine gb_force(atm_cnt, crd, frc, pot_ene, irespa)
 
   use angles_mod
+  use angles_ub_mod
   use bonds_mod
   use constraints_mod
   use dihedrals_mod
+  use dihedrals_imp_mod
+  use cmap_mod
   use extra_pnts_nb14_mod
   use gb_ene_mod
   use inpcrd_dat_mod
@@ -65,6 +73,9 @@
   use prmtop_dat_mod
   use runfiles_mod
   use timers_mod
+  use charmm_mod, only : charmm_active
+  use mdin_debugf_dat_mod, only : do_charmm_dump_gold
+
 
   implicit none
 
@@ -113,9 +124,15 @@
 
 ! Calculate the 1-4 vdw and electrostatics contributions:
 
-  call get_nb14_energy(atm_qterm, crd, frc, atm_iac, typ_ico, &
-                       gbl_cn1, gbl_cn2, cit_nb14, cit_nb14_cnt, &
-                       pot_ene%elec_14, pot_ene%vdw_14)
+  if (charmm_active) then
+    call get_nb14_energy(atm_qterm, crd, frc, atm_iac, typ_ico, &
+                         gbl_cn114, gbl_cn214, cit_nb14, cit_nb14_cnt, &
+                         pot_ene%elec_14, pot_ene%vdw_14)
+  else
+    call get_nb14_energy(atm_qterm, crd, frc, atm_iac, typ_ico, &
+                         gbl_cn1, gbl_cn2, cit_nb14, cit_nb14_cnt, &
+                         pot_ene%elec_14, pot_ene%vdw_14)
+  endif 
 
   call update_time(nonbond_time)
   
@@ -133,7 +150,11 @@
                   pot_ene%dihedral + &
                   pot_ene%vdw_14 + &
                   pot_ene%elec_14 + &
-                  pot_ene%restraint
+                  pot_ene%restraint + &
+                  pot_ene%angle_ub + &
+                  pot_ene%imp + &
+                  pot_ene%cmap
+
 
 #ifdef MPI
 ! Distribute forces to atom owners; this is a reduce sum operation:
@@ -146,6 +167,20 @@
 
 #endif /* MPI */
 
+  if (charmm_active .and. do_charmm_dump_gold == 1) then
+#ifdef MPI
+    call gb_mpi_gathervec(atm_cnt, frc)
+    if (master) then
+      call gb_charmm_dump_gold(atm_cnt,frc,pot_ene)
+      write(mdout, '(a)') 'charmm_gold() completed. Exiting'
+    endif
+#else
+    call gb_charmm_dump_gold(atm_cnt,frc,pot_ene)
+    write(mdout, '(a)') 'charmm_gold() completed. Exiting'
+#endif
+    call mexit(6, 0)
+  endif
+
 ! Calculate the NMR restraint energy contributions, if requested.
  
   if (nmropt .ne. 0) then
@@ -173,9 +208,12 @@
 subroutine gb_bonded_force(crd, frc, pot_ene)
 
   use angles_mod
+  use angles_ub_mod
   use bonds_mod
   use constraints_mod
   use dihedrals_mod
+  use dihedrals_imp_mod
+  use cmap_mod
   use dynamics_dat_mod
   use mdin_ctrl_dat_mod
   use nmr_calls_mod
@@ -196,6 +234,9 @@
   double precision              :: bond_ene
   double precision              :: angle_ene
   double precision              :: dihedral_ene
+  double precision              :: ub_ene
+  double precision              :: dihedral_imp_ene
+  double precision              :: cmap_ene
 
   double precision              :: molvir(3, 3)         ! dummy argument
   double precision              :: e14_vir(3, 3)        ! dummy argument
@@ -230,6 +271,12 @@
 
   call update_time(bond_time)
 
+! UB Angle energy contribution
+  if (cit_nthet_ub .gt. 0) then
+    call get_angle_ub_energy(cit_nthet_ub, cit_angle_ub, crd, frc, ub_ene)
+    pot_ene%angle_ub = ub_ene
+  endif
+
 ! Angle energy contribution:
 
 #ifdef MPI
@@ -258,6 +305,21 @@
 
   call update_time(angle_time)
 
+! Improper dihedral energy contributions:
+
+  if (cit_nimphi .gt. 0) then
+    call get_dihed_imp_energy(cit_nimphi, cit_dihed_imp, crd, frc, dihedral_imp_ene)
+    pot_ene%imp = dihedral_imp_ene
+  endif
+
+!CMAP
+  if (cit_cmap_term_count .gt. 0) then
+    call get_cmap_energy(cit_cmap_term_count, cit_cmap, crd, frc, cmap_ene)
+    pot_ene%cmap = cmap_ene
+  endif
+
+  
+
 ! Dihedral energy contribution:
 
   if (ntf .le. 5) then
@@ -283,7 +345,6 @@
      call get_crd_constraint_energy(natc, pot_ene%restraint, atm_jrc, &
                                     crd, frc, atm_xc, atm_weight)
   endif
-
   return
 
 end subroutine gb_bonded_force
@@ -324,5 +385,4 @@
 end subroutine gb_distribute_enes
 #endif
 
-
 end module gb_force_mod
--- src/pmemd/src/gbl_datatypes.fpp	2009-10-14 13:14:41.000000000 -0700
+++ src/pmemd/src/gbl_datatypes.fpp	2009-10-14 13:14:52.000000000 -0700
@@ -48,6 +48,9 @@
 
   integer, parameter    :: dihed_rec_ints = 5    ! don't use for allocation!
 
+  type(dihed_rec), parameter &
+                        :: null_dihed_rec = dihed_rec(0, 0, 0, 0, 0)
+
   type listdata_rec
     integer             :: offset
     integer             :: cnt
@@ -62,6 +65,36 @@
 
   integer, parameter    :: atm_lst_rec_ints = 2    ! don't use for allocation!
 
+!CHARMM Urey-Bradley Terms 
+  type angle_ub_rec
+    integer             :: atm_i
+    integer             :: atm_k
+    integer             :: parm_idx
+  end type angle_ub_rec
+
+  integer, parameter    :: angle_ub_rec_ints  =  3
+
+  type dihed_imp_rec
+    integer             :: atm_i
+    integer             :: atm_j
+    integer             :: atm_k
+    integer             :: atm_l
+    integer             :: parm_idx
+  end type dihed_imp_rec
+
+  integer, parameter    :: dihed_imp_rec_ints = 5    ! don't use for allocation!
+
+  type cmap_rec
+    integer             :: atm_i
+    integer             :: atm_j
+    integer             :: atm_k
+    integer             :: atm_l
+    integer             :: atm_m
+    integer             :: parm_idx
+  end type cmap_rec
+
+  integer, parameter    :: cmap_rec_ints = 6    ! don't use for allocation!
+
   ! Get a 1 byte integer with integer(byte) :: foo.
   integer, parameter :: byte = selected_int_kind(2)
   ! Get a 2 byte integer with integer(short) :: foo.
--- src/pmemd/src/Makefile	2008-03-28 14:20:53.000000000 -0700
+++ src/pmemd/src/Makefile	2009-10-14 13:22:31.000000000 -0700
@@ -21,13 +21,13 @@
 
 SHELL=/bin/sh
 VPATH=
+BINDIR=../../../bin/
 
 # Platform-specific info should be found in ../config.h
-
 include ../config.h
 
 OBJS=   gbl_constants.o gbl_datatypes.o state_info.o file_io_dat.o \
-        mdin_ctrl_dat.o mdin_ewald_dat.o prmtop_dat.o \
+        mdin_ctrl_dat.o mdin_ewald_dat.o mdin_debugf_dat.o prmtop_dat.o \
         inpcrd_dat.o dynamics_dat.o img.o \
         parallel_dat.o parallel.o gb_parallel.o \
         pme_direct.o pme_recip_dat.o pme_slab_recip.o pme_blk_recip.o \
@@ -39,12 +39,16 @@
         timers.o pmemd_lib.o runfiles.o file_io.o bintraj.o pmemd_clib.o \
         pmemd.o random.o degcnt.o erfcfun.o nmr_calls.o nmr_lib.o \
         get_cmdline.o master_setup.o pme_alltasks_setup.o pme_setup.o \
-        ene_frc_splines.o gb_alltasks_setup.o nextprmtop_section.o
+        ene_frc_splines.o gb_alltasks_setup.o nextprmtop_section.o \
+        angles_ub.o dihedrals_imp.o cmap.o charmm.o charmm_gold.o
 
 all: pmemd
 
 install: all 
-	mv pmemd ../../../exe
+	mv pmemd $(BINDIR)
+
+uninstall:
+	-rm -f $(BINDIR)/pmemd
 
 pmemd: $(NETCDF_MOD) $(OBJS)
 	$(LOAD) $(LOADFLAGS) -o $@ $(OBJS) $(FFT_LIBS) $(NETCDF_LIBS) $(MATH_LIBS) $(MPI_LIBS) $(LOADLIBS)
@@ -55,7 +59,7 @@
 	cp $(NETCDF_HOME)/include/*.mod .
 
 clean:
-	rm -f *.f90 *.o *.$(MODULE_SUFFIX) pmemd *.d work.pc*
+	rm -f *.f90 *.o *.$(MODULE_SUFFIX) pmemd *.d work.pc* 
 
 # The following statement keeps the .f90 files from getting clobbered; this
 # would happen because they are intermediates.
--- src/pmemd/src/master_setup.fpp	2009-10-14 13:22:54.000000000 -0700
+++ src/pmemd/src/master_setup.fpp	2009-10-14 13:24:04.000000000 -0700
@@ -58,6 +58,10 @@
 #ifdef MPI
   use parallel_mod
 #endif /* MPI */
+  use cmap_mod, only : generate_cmap_derivatives
+  use charmm_mod, only : charmm_active
+  use mdin_debugf_dat_mod, only : init_mdin_debugf_dat, &
+                                  validate_mdin_debugf_dat
 
   implicit none
 
@@ -130,6 +134,7 @@
   call init_mdin_ctrl_dat
   call validate_mdin_ctrl_dat
 
+
   ! Read the input coordinates or restart file (inpcrd):
 
   call init_inpcrd_dat(num_ints, num_reals, inpcrd_natom, &
@@ -194,7 +199,7 @@
 
   end if
 
-! We don't use any of the debugf namelist stuff, so if there is a debugf
+! We only support a subset of the debugf namelist stuff, so if there is a debugf
 ! namelist, issue a warning:
 
   rewind(mdin)                      ! Insurance against maintenance mods.
@@ -203,7 +208,9 @@
 
   if (ifind .ne. 0) then
     write(mdout, '(a,/)') warn_hdr, &
-      'debugf namelist found in mdin will not be used by PMEMD!'
+      'debugf namelist found in mdin. PMEMD only supports a very small subset of the debugf options. &
+      &Unsupported options will be ignored.'
+
   end if
 
 ! Read the parameters and topology file.  This routine reads all parameters
@@ -211,6 +218,18 @@
 
   call init_prmtop_dat(num_ints, num_reals, inpcrd_natom)
 
+  if (charmm_active) call generate_cmap_derivatives
+
+!DEBUG
+! do i=1,cmap_type_count
+!   write(mdout, *)"gbl_cmap_res(i)", gbl_cmap_res(i)
+!   write(mdout, *)"gbl_cmap_grid(i)", gbl_cmap_grid(i,1:24,1:24)
+!   write(mdout, *)"gbl_cmap_dPhi(i)", gbl_cmap_dPhi(i,1:24,1:24)
+!   write(mdout, *)"gbl_cmap_dPsi(i)", gbl_cmap_dPsi(i,1:24,1:24)
+!   write(mdout, *)"gbl_cmap_dPhi_dPsi(i)", gbl_cmap_dPhi_dPsi(i,1:24,1:24)
+! enddo
+
+
 ! If the user has requested NMR restraints, do a cursory read of the
 ! restraints file(s) now to determine the amount of memory necessary
 ! for these restraints, and allocate the memory in the master.
@@ -513,6 +532,10 @@
   num_ints = num_ints - size(atm_isymbl) - size(atm_itree)
   deallocate(atm_isymbl, atm_itree)
 
+!Limited debugf namelist support
+    call init_mdin_debugf_dat()
+    call validate_mdin_debugf_dat()
+
   return
 
 ! Standard format statements:
--- src/pmemd/src/mdin_ctrl_dat.fpp	2008-04-09 13:46:01.000000000 -0700
+++ src/pmemd/src/mdin_ctrl_dat.fpp	2009-10-14 13:25:07.000000000 -0700
@@ -203,7 +203,7 @@
 
 ! Local variables:
 
-  integer               ifind
+  integer               ifind, sec_temp
   character(4)          watdef(4)
 
 ! Define default water residue name and the names of water oxygen & hydrogens
@@ -531,6 +531,9 @@
     using_gb_potential = .false.
   end if
 
+  !Support for random seed using time of day in microsecs
+  if( ig==-1 ) call get_wall_time(sec_temp,ig)
+
   return
 
 end subroutine init_mdin_ctrl_dat
@@ -681,11 +684,6 @@
     inerr = 1
   end if
 
-  if (scee .eq. 0.0d0) then
-    write(mdout, '(a,a)') error_hdr, 'scee must != 0.0!'
-    inerr = 1
-  end if
-
   if (nsnb .ne. 25) then
     write(mdout, '(a,a)') info_hdr, &
       'The nsnb ctrl option does not affect nonbonded list update frequency.'
@@ -766,6 +764,11 @@
     inerr = 1
   end if
 
+  if (ibelly == 1 .and. ntt == 3) then
+    write(mdout, '(a,a)') error_hdr, 'ibelly = 1 with ntt = 3 is not a valid option.'
+    inerr = 1
+  end if
+
   if (ntr .ne. 0 .and. ntr .ne. 1) then
     write(mdout, '(a,a)') error_hdr, 'ntr must be set to 0 or 1!'
     inerr = 1
@@ -1425,6 +1428,13 @@
     using_gb_potential = .false.
   end if
 
+#ifdef NO_NTT3_SYNC
+  !Here we are not synching the random number generatore across threads for
+  !NTT=3 but we don't want every thread to have the same random seed. So for
+  !the moment just add mytask id to ig.
+  ig = ig+mytaskid
+#endif
+
   return
 
 end subroutine bcast_mdin_ctrl_dat
--- src/pmemd/src/mdin_debugf_dat.fpp	2009-10-14 14:02:39.000000000 -0700
+++ src/pmemd/src/mdin_debugf_dat.fpp	2009-10-14 13:25:27.000000000 -0700
@@ -0,0 +1,127 @@
+!*******************************************************************************
+!
+! Module: mdin_debugf_dat_mod
+!
+! Description: Module supporting the debugf namelist. Currently only
+!              a very small subset of options is supported.
+!              
+!*******************************************************************************
+
+module mdin_debugf_dat_mod
+
+use file_io_dat_mod
+
+  implicit none
+
+! WARNING: Only a small subset of the debugf namelist is supported.
+!          Current options supported =
+!
+!          do_charmm_dump_gold = 1  Turns on dumping of CHARMM force
+!                                   field energies and forces.
+
+  integer, parameter    :: mdin_debugf_int_cnt = 1
+
+  integer                       do_charmm_dump_gold
+
+  common / mdin_debugf_int /    do_charmm_dump_gold
+                                
+
+  save  :: / mdin_debugf_int /
+
+  private       :: debugf
+
+  namelist /debugf/     do_charmm_dump_gold
+
+contains
+
+!*******************************************************************************
+!
+! Subroutine:  init_mdin_debugf_dat
+!
+! Description: <TBS>
+!              
+!*******************************************************************************
+
+subroutine init_mdin_debugf_dat()
+
+  use file_io_mod
+
+  implicit none
+
+! Local variables:
+
+  integer               :: ifind
+
+  do_charmm_dump_gold = 0
+
+  rewind(mdin)                  ! Insurance against maintenance mods.
+
+  call nmlsrc('debugf', mdin, ifind)
+
+  if (ifind .ne. 0) read(mdin, nml = debugf)   ! Namelist found. Read it:
+
+  return
+
+end subroutine init_mdin_debugf_dat
+
+subroutine validate_mdin_debugf_dat()
+
+  use charmm_mod, only : charmm_active
+  use mdin_ewald_dat_mod, only : int_legal_range
+  use gbl_constants_mod, only : error_hdr
+  use pmemd_lib_mod, only : mexit
+
+  implicit none
+
+! Local variables
+
+  integer       :: inerr
+
+! Check on bogus data and unsupported options:
+
+  inerr = 0
+
+  call int_legal_range('do_charmm_dump_gold', do_charmm_dump_gold, 0, 1, inerr)
+
+  if (do_charmm_dump_gold /=0 .and. .not. charmm_active) then
+    write(mdout, '(a,a)') error_hdr, 'do_charmm_dump_gold requires a CHARMM enabled prmtop.'
+    inerr = 1
+  end if
+
+! Field any errors and bag out.
+
+  if (inerr .eq. 1) then
+    write(mdout, '(/,a)') ' Input errors occurred. Terminating execution.'
+    call mexit(6, 1)
+  else
+    write(mdout, '(a)') ' '
+  end if
+
+  return
+
+end subroutine validate_mdin_debugf_dat
+
+#ifdef MPI
+!*******************************************************************************
+!
+! Subroutine:  bcast_mdin_debugf_dat
+!
+! Description: <TBS>
+!              
+!*******************************************************************************
+
+subroutine bcast_mdin_debugf_dat
+
+  use parallel_dat_mod
+
+  implicit none
+
+  call mpi_bcast(do_charmm_dump_gold, mdin_debugf_int_cnt, mpi_integer, &
+                 0, mpi_comm_world, err_code_mpi)
+
+  return
+
+end subroutine bcast_mdin_debugf_dat
+#endif
+
+end module mdin_debugf_dat_mod
--- src/pmemd/src/parallel.fpp	2008-03-28 14:20:54.000000000 -0700
+++ src/pmemd/src/parallel.fpp	2009-10-14 14:06:39.000000000 -0700
@@ -1625,15 +1625,20 @@
                                write_log, step_ctr)
 
   use angles_mod
+  use angles_ub_mod,     only : angles_ub_setup
+  use cmap_mod,          only : cmap_setup
   use bonds_mod
   use cit_mod
   use dihedrals_mod
+  use dihedrals_imp_mod, only : dihedrals_imp_setup
   use extra_pnts_nb14_mod
   use inpcrd_dat_mod
   use nb_exclusions_mod
   use pbc_mod
   use pmemd_lib_mod
   use parallel_dat_mod
+  use charmm_mod,        only : charmm_active
+  
 
   implicit none
 
@@ -1678,6 +1683,11 @@
   call bonds_setup(num_ints, num_reals, use_atm_map)
   call angles_setup(num_ints, num_reals, use_atm_map)
   call dihedrals_setup(num_ints, num_reals, use_atm_map)
+  if (charmm_active) then
+    call angles_ub_setup(num_ints, num_reals, use_atm_map)
+    call dihedrals_imp_setup(num_ints, num_reals, use_atm_map)
+    call cmap_setup(num_ints, num_reals, use_atm_map)
+  endif
   call nb14_setup(num_ints, num_reals, use_atm_map)
 
   call make_nb_adjust_pairlst(my_atm_cnt, gbl_my_atm_lst, &
--- src/pmemd/src/pme_alltasks_setup.fpp	2009-10-14 14:08:02.000000000 -0700
+++ src/pmemd/src/pme_alltasks_setup.fpp	2009-10-14 14:08:59.000000000 -0700
@@ -28,10 +28,13 @@
 subroutine pme_alltasks_setup(num_ints, num_reals)
 
   use angles_mod
+  use angles_ub_mod
   use bonds_mod
   use cit_mod
   use constraints_mod
   use dihedrals_mod
+  use dihedrals_imp_mod
+  use cmap_mod
   use dynamics_mod
   use dynamics_dat_mod
   use extra_pnts_nb14_mod
@@ -59,6 +62,8 @@
   use pmemd_lib_mod
   use prmtop_dat_mod
   use random_mod
+  use charmm_mod, only : charmm_active
+  use mdin_debugf_dat_mod
 
   implicit none
 
@@ -178,6 +183,8 @@
     gbl_loadbal_node_dat(:,:) = 0
   end if
 
+  call bcast_mdin_debugf_dat()
+
 #else /* begin non-MPI code */
 
   ! The mask lists made here are used in nonbonded pairlist processing
@@ -219,17 +226,31 @@
   call dihedrals_setup(num_ints, num_reals, use_atm_map)
   call nb14_setup(num_ints, num_reals, use_atm_map)
 
+  if (charmm_active) then
+    call angles_ub_setup(num_ints, num_reals, use_atm_map)
+    call dihedrals_imp_setup(num_ints, num_reals, use_atm_map)
+    call cmap_setup(num_ints, num_reals, use_atm_map)
+  endif
+
   ! gbl_bond is still needed for shake setup and resetup, but gbl_angle and
   ! gbl_dihed can be deallocated .
 
   num_ints = num_ints - size(gbl_angle) * angle_rec_ints
   num_ints = num_ints - size(gbl_dihed) * dihed_rec_ints
+  if (charmm_active) then
+    num_ints = num_ints - size(gbl_angle_ub) * angle_ub_rec_ints
+    num_ints = num_ints - size(gbl_dihed_imp) * dihed_imp_rec_ints
+    num_ints = num_ints - size(gbl_cmap) * cmap_rec_ints
+
+    deallocate(gbl_angle_ub, gbl_dihed_imp, gbl_cmap)
+  endif
 
   deallocate(gbl_angle, gbl_dihed)
 
   call make_nb_adjust_pairlst(natom, use_atm_map, &
                               gbl_nb_adjust_pairlst, &
                               atm_nb_maskdata, atm_nb_mask)
+
 #endif /* not MPI */
 
 ! Initialize random number generator at same point in all processors. Then, if
@@ -246,7 +267,7 @@
   if (ibelly .gt. 0) then
     call all_atom_belly(natom, atm_igroup, atm_vel)
   end if
-
+  
   return
 
 end subroutine pme_alltasks_setup
--- src/pmemd/src/pme_force.fpp	2008-03-28 14:20:54.000000000 -0700
+++ src/pmemd/src/pme_force.fpp	2009-10-14 14:11:21.000000000 -0700
@@ -41,13 +41,18 @@
     double precision    :: vdw_14
     double precision    :: elec_14
     double precision    :: restraint
+    double precision    :: angle_ub !CHARMM Urey-Bradley Energy
+    double precision    :: imp      !CHARMM Improper Energy
+    double precision    :: cmap     !CHARMM CMAP
   end type pme_pot_ene_rec
 
-  integer, parameter    :: pme_pot_ene_rec_size = 16
+  integer, parameter    :: pme_pot_ene_rec_size = 19
 
   type(pme_pot_ene_rec), parameter      :: null_pme_pot_ene_rec = &
     pme_pot_ene_rec(0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0, &
-                    0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0)
+                    0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0,0.d0, &
+                    0.d0,0.d0,0.d0)
+                         
 
   ! Virials, with breakdown, from pme.  This is intended to be the
   ! structure for storing virials; it currently is not exported but could be.
@@ -177,9 +182,12 @@
                      pot_ene, virial, ekcmt, pme_err_est)
 
   use angles_mod
+  use angles_ub_mod
   use bonds_mod
   use constraints_mod
   use dihedrals_mod
+  use dihedrals_imp_mod
+  use cmap_mod
   use dynamics_dat_mod
   use dynamics_mod
 #ifdef DIRFRC_EFS
@@ -204,6 +212,8 @@
   use prmtop_dat_mod
   use runfiles_mod
   use timers_mod
+  use charmm_mod, only : charmm_active
+  use mdin_debugf_dat_mod, only : do_charmm_dump_gold
 
   implicit none
 
@@ -389,16 +399,29 @@
 
 ! Calculate 1-4 electrostatic energies, forces:
 
-  if (need_virials) then
-    call get_nb14_energy(atm_qterm, crd, nb_frc, atm_iac, typ_ico, &
-                         gbl_cn1, gbl_cn2, cit_nb14, cit_nb14_cnt, &
-                         pot_ene%elec_14, pot_ene%vdw_14, &
-                         vir%elec_14)
-  else
-    call get_nb14_energy(atm_qterm, crd, nb_frc, atm_iac, typ_ico, &
+  if (charmm_active) then
+    if (need_virials) then
+      call get_nb14_energy(atm_qterm, crd, nb_frc, atm_iac, typ_ico, &
+                           gbl_cn114, gbl_cn214, cit_nb14, cit_nb14_cnt, &
+                           pot_ene%elec_14, pot_ene%vdw_14, &
+                           vir%elec_14)
+    else
+      call get_nb14_energy(atm_qterm, crd, nb_frc, atm_iac, typ_ico, &
+                         gbl_cn114, gbl_cn214, cit_nb14, cit_nb14_cnt, &
+                         pot_ene%elec_14, pot_ene%vdw_14)
+    end if
+  else 
+    if (need_virials) then
+      call get_nb14_energy(atm_qterm, crd, nb_frc, atm_iac, typ_ico, &
+                           gbl_cn1, gbl_cn2, cit_nb14, cit_nb14_cnt, &
+                           pot_ene%elec_14, pot_ene%vdw_14, &
+                           vir%elec_14)
+    else
+      call get_nb14_energy(atm_qterm, crd, nb_frc, atm_iac, typ_ico, &
                          gbl_cn1, gbl_cn2, cit_nb14, cit_nb14_cnt, &
                          pot_ene%elec_14, pot_ene%vdw_14)
-  end if
+    end if
+  endif
 
   call update_pme_time(dir_frc_sum_timer)
 
@@ -445,7 +468,10 @@
                   pot_ene%dihedral + &
                   pot_ene%vdw_14 + &
                   pot_ene%elec_14 + &
-                  pot_ene%restraint
+                  pot_ene%restraint + &
+                  pot_ene%imp + &
+                  pot_ene%angle_ub + &
+                  pot_ene%cmap
                                
   call update_loadbal_timer(elapsed_100usec_atmowner)
 
@@ -613,6 +639,15 @@
   call update_time(nonbond_time)
   call update_pme_time(pme_misc_timer)
 
+  if (charmm_active .and. do_charmm_dump_gold == 1) then
+    call mpi_gathervec(atm_cnt, frc)
+    if (master) then
+      call pme_charmm_dump_gold(atm_cnt,frc,pot_ene)
+      write(mdout, '(a)') 'charmm_gold() completed. Exiting'
+    endif
+    call mexit(6, 0)
+  end if
+
   deallocate(img_frc, nb_frc)
 
   return
@@ -651,6 +686,9 @@
   use prmtop_dat_mod
   use runfiles_mod
   use timers_mod
+  use charmm_mod, only : charmm_active
+  use mdin_debugf_dat_mod, only : do_charmm_dump_gold
+
 
   implicit none
 
@@ -797,15 +835,28 @@
 
 ! Calculate 1-4 electrostatic energies, forces:
 
-  if (need_virials) then
-    call get_nb14_energy(atm_qterm, crd, frc, atm_iac, typ_ico, &
-                         gbl_cn1, gbl_cn2, cit_nb14, cit_nb14_cnt, &
-                         pot_ene%elec_14, pot_ene%vdw_14, &
-                         vir%elec_14)
+  if (charmm_active) then
+    if (need_virials) then
+      call get_nb14_energy(atm_qterm, crd, frc, atm_iac, typ_ico, &
+                           gbl_cn114, gbl_cn214, cit_nb14, cit_nb14_cnt, &
+                           pot_ene%elec_14, pot_ene%vdw_14, &
+                           vir%elec_14)
+    else
+      call get_nb14_energy(atm_qterm, crd, frc, atm_iac, typ_ico, &
+                           gbl_cn114, gbl_cn214, cit_nb14, cit_nb14_cnt, &
+                           pot_ene%elec_14, pot_ene%vdw_14)
+    end if
   else
-    call get_nb14_energy(atm_qterm, crd, frc, atm_iac, typ_ico, &
-                         gbl_cn1, gbl_cn2, cit_nb14, cit_nb14_cnt, &
-                         pot_ene%elec_14, pot_ene%vdw_14)
+    if (need_virials) then
+      call get_nb14_energy(atm_qterm, crd, frc, atm_iac, typ_ico, &
+                           gbl_cn1, gbl_cn2, cit_nb14, cit_nb14_cnt, &
+                           pot_ene%elec_14, pot_ene%vdw_14, &
+                           vir%elec_14)
+    else
+      call get_nb14_energy(atm_qterm, crd, frc, atm_iac, typ_ico, &
+                           gbl_cn1, gbl_cn2, cit_nb14, cit_nb14_cnt, &
+                           pot_ene%elec_14, pot_ene%vdw_14)
+    end if
   end if
 
   call update_pme_time(dir_frc_sum_timer)
@@ -896,8 +947,11 @@
                   pot_ene%dihedral + &
                   pot_ene%vdw_14 + &
                   pot_ene%elec_14 + &
-                  pot_ene%restraint
-                               
+                  pot_ene%restraint + &
+                  pot_ene%imp + &
+                  pot_ene%angle_ub + &
+                  pot_ene%cmap
+
   ! Adjustment of total energy for constraint energies does not seem
   ! consistent, but it matches sander...
 
@@ -963,6 +1017,11 @@
 
   call update_time(nonbond_time)
   call update_pme_time(pme_misc_timer)
+  if (charmm_active .and. do_charmm_dump_gold == 1) then
+    call pme_charmm_dump_gold(atm_cnt,frc,pot_ene)
+    write(mdout, '(a)') 'charmm_gold() completed. Exiting'
+    call mexit(6, 0)
+  end if
 
   deallocate(img_frc)
 
@@ -1283,9 +1342,12 @@
 subroutine pme_bonded_force(crd, frc, pot_ene)
 
   use angles_mod
+  use angles_ub_mod
   use bonds_mod
   use constraints_mod
   use dihedrals_mod
+  use dihedrals_imp_mod
+  use cmap_mod
   use dynamics_mod
   use dynamics_dat_mod
   use mdin_ctrl_dat_mod
@@ -1304,8 +1366,11 @@
   ! These energy variables are temporaries, for summing. DON'T use otherwise!
 
   double precision              :: bond_ene
+  double precision              :: ub_ene
   double precision              :: angle_ene
   double precision              :: dihedral_ene
+  double precision              :: dihedral_imp_ene
+  double precision              :: cmap_ene
 
 #ifdef MPI
   if (my_atm_cnt .eq. 0) return
@@ -1341,6 +1406,13 @@
 
   call update_time(bond_time)
 
+! UB Angle energy contribution
+  if (cit_nthet_ub .gt. 0) then
+    call get_angle_ub_energy(cit_nthet_ub, cit_angle_ub, crd, frc, ub_ene)
+    pot_ene%angle_ub = ub_ene
+  endif
+
+
 ! Angle energy contribution:
 
 #ifdef MPI
@@ -1369,6 +1441,21 @@
 
   call update_time(angle_time)
 
+! Improper dihedral energy contributions:
+
+  if (cit_nimphi .gt. 0) then
+    call get_dihed_imp_energy(cit_nimphi, cit_dihed_imp, crd, frc, dihedral_imp_ene)
+    pot_ene%imp = dihedral_imp_ene
+  endif
+
+!CMAP
+  if (cit_cmap_term_count .gt. 0) then
+    call get_cmap_energy(cit_cmap_term_count, cit_cmap, crd, frc, cmap_ene)
+    pot_ene%cmap = cmap_ene
+  endif
+
+
+
 ! Dihedral energy contribution:
 
   if (ntf .le. 5) then
--- src/pmemd/src/runfiles.fpp	2009-10-14 14:15:31.000000000 -0700
+++ src/pmemd/src/runfiles.fpp	2009-10-14 14:14:56.000000000 -0700
@@ -558,6 +558,7 @@
   use nmr_calls_mod
   use parallel_dat_mod
   use state_info_mod
+  use charmm_mod, only : charmm_active
 
   implicit none
 
@@ -597,6 +598,10 @@
   write(mdout, 9021) nstep, time, temp, si(si_tot_press)
   write(mdout, 9029) si(si_tot_ene), si(si_kin_ene), si(si_pot_ene)
   write(mdout, 9039) si(si_bond_ene), si(si_angle_ene), si(si_dihedral_ene)
+  if (charmm_active) then
+    write(mdout, 9040) si(si_angle_ub_ene), si(si_dihedral_imp_ene), & 
+                       si(si_cmap_ene)
+  endif
   write(mdout, 9049) si(si_vdw_14_ene), si(si_elect_14_ene), si(si_vdw_ene)
 
   if (using_pme_potential) then
@@ -668,6 +673,10 @@
   write(mdinfo, 9021) nstep, time, temp, si(si_tot_press)
   write(mdinfo, 9029) si(si_tot_ene), si(si_kin_ene), si(si_pot_ene)
   write(mdinfo, 9039) si(si_bond_ene), si(si_angle_ene), si(si_dihedral_ene)
+  if (charmm_active) then
+    write(mdinfo, 9040) si(si_angle_ub_ene), si(si_dihedral_imp_ene), &
+                        si(si_cmap_ene)
+  endif
   write(mdinfo, 9049) si(si_vdw_14_ene), si(si_elect_14_ene), si(si_vdw_ene)
 
   if (using_pme_potential) then
@@ -703,6 +712,8 @@
             'EPtot      = ', f14.4)
 9039 format(1x, 'BOND   = ', f14.4, 2x, 'ANGLE   = ', f14.4, 2x, &
             'DIHED      = ', f14.4)
+9040 format(1x, 'UB     = ', f14.4, 2x, 'IMP     = ', f14.4, 2x, &
+            'CMAP       = ', f14.4)
 9049 format(1x, '1-4 NB = ', f14.4, 2x, '1-4 EEL = ', f14.4, 2x, &
             'VDWAALS    = ', f14.4)
 9061 format(1x, 'EELEC  = ', f14.4, 2x, 'EHBOND  = ', f14.4, 2x, &
--- src/pmemd/src/runmd.fpp	2008-03-31 22:26:51.000000000 -0700
+++ src/pmemd/src/runmd.fpp	2009-10-14 14:18:20.000000000 -0700
@@ -312,12 +312,14 @@
       si(si_elect_14_ene) = pme_pot_ene%elec_14
       si(si_restraint_ene) = pme_pot_ene%restraint
       si(si_pme_err_est) = pme_err_est
+      si(si_angle_ub_ene) = pme_pot_ene%angle_ub
+      si(si_dihedral_imp_ene) = pme_pot_ene%imp
+      si(si_cmap_ene) = pme_pot_ene%cmap
 
       ! Total virial will be printed in mden regardless of ntp value.
       si(si_tot_virial) = virial(1) + virial(2) + virial(3)
 
     else if (using_gb_potential) then
-
       call gb_force(atm_cnt, crd, frc, gb_pot_ene, irespa)
 
       si(si_pot_ene) = gb_pot_ene%total
@@ -331,6 +333,9 @@
       si(si_elect_14_ene) = gb_pot_ene%elec_14
       si(si_restraint_ene) = gb_pot_ene%restraint
       si(si_pme_err_est) = 0.d0
+      si(si_angle_ub_ene) = gb_pot_ene%angle_ub
+      si(si_dihedral_imp_ene) = gb_pot_ene%imp
+      si(si_cmap_ene) = gb_pot_ene%cmap
 
     end if
 
@@ -522,6 +527,9 @@
       si(si_elect_14_ene) = pme_pot_ene%elec_14
       si(si_restraint_ene) = pme_pot_ene%restraint
       si(si_pme_err_est) = pme_err_est
+      si(si_angle_ub_ene) = pme_pot_ene%angle_ub
+      si(si_dihedral_imp_ene) = pme_pot_ene%imp
+      si(si_cmap_ene) = pme_pot_ene%cmap
 
       ! Total virial will be printed in mden regardless of ntp value.
       si(si_tot_virial) = virial(1) + virial(2) + virial(3)
@@ -541,6 +549,9 @@
       si(si_elect_14_ene) = gb_pot_ene%elec_14
       si(si_restraint_ene) = gb_pot_ene%restraint
       si(si_pme_err_est) = 0.d0
+      si(si_angle_ub_ene) = gb_pot_ene%angle_ub
+      si(si_dihedral_imp_ene) = gb_pot_ene%imp
+      si(si_cmap_ene) = gb_pot_ene%cmap
 
     end if
 
@@ -610,7 +621,6 @@
     end if  ! (reset_velocities)
 
 ! Do the velocity update:
-   
     if (.not. doing_langevin) then
       
       ! ---Newtonian dynamics:
@@ -709,7 +719,6 @@
       end if
 
       ! Re-estimate velocities from differences in positions:
-
 #ifdef MPI
       do atm_lst_idx = 1, my_atm_cnt
         j = my_atm_lst(atm_lst_idx)
@@ -718,7 +727,6 @@
 #endif
         vel(:, j) = (crd(:, j) - frc(:, j)) * dtx_inv
       end do
-
     else
 
       ! Must update extra point coordinates after the frame is moved:
@@ -973,7 +981,7 @@
                             
     !           --- following is from T.E. Cheatham, III and B.R. Brooks,
     !               Theor. Chem. Acc. 99:279, 1998.
-                                          
+
 #ifdef MPI
       if (my_atm_cnt .gt. 0) &
         scaltp = sqrt(1.d0 + 2.d0 * (dt / tautp) * (ekin0 - eke)/(ekmh + ekph))
@@ -1017,61 +1025,63 @@
 ! "block of ice flying thru space" phenomenon. We make this correction for pme
 ! explicitly before collecting velocities to the master...
 
-    if (mod(nstep + 1, nscm) .eq. 0) then
-      if (ifbox .ne. 0) then
-        if (.not. doing_langevin) then
+    if (nscm .ne. 0) then
+      if (mod(nstep + 1, nscm) .eq. 0) then
+        if (ifbox .ne. 0) then
+          if (.not. doing_langevin) then
 
-          vcm(:) = 0.d0
+            vcm(:) = 0.d0
 
 #ifdef MPI
-          do atm_lst_idx = 1, my_atm_cnt
-            j = my_atm_lst(atm_lst_idx)
+            do atm_lst_idx = 1, my_atm_cnt
+              j = my_atm_lst(atm_lst_idx)
 #else
-          do j = 1, atm_cnt
+            do j = 1, atm_cnt
 #endif
-            aamass = mass(j)
-            vcm(:) = vcm(:) + aamass * vel(:, j)
-          end do
+              aamass = mass(j)
+              vcm(:) = vcm(:) + aamass * vel(:, j)
+            end do
 
 #ifdef MPI
-          call update_time(runmd_time)
-          reduce_buf_in(1:3) = vcm(:)
+            call update_time(runmd_time)
+            reduce_buf_in(1:3) = vcm(:)
 
 #ifdef COMM_TIME_TEST
   call start_test_timer(8, 'allreduce vcm', 0)
 #endif
 
-          call mpi_allreduce(reduce_buf_in, reduce_buf_out, 3, &
-                             mpi_double_precision, &
-                             mpi_sum, mpi_comm_world, err_code_mpi)
+            call mpi_allreduce(reduce_buf_in, reduce_buf_out, 3, &
+                               mpi_double_precision, &
+                               mpi_sum, mpi_comm_world, err_code_mpi)
 
 #ifdef COMM_TIME_TEST
   call stop_test_timer(8)
 #endif
 
-          vcm(:) = reduce_buf_out(1:3)
-          call update_time(fcve_dist_time)
+            vcm(:) = reduce_buf_out(1:3)
+            call update_time(fcve_dist_time)
 #endif /* MPI */
-          vcm(:) = vcm(:) * tmassinv
+            vcm(:) = vcm(:) * tmassinv
 
-          if (master) then
-            velocity2 = vcm(1) * vcm(1) + vcm(2) * vcm(2) + vcm(3) * vcm(3)
-            write(mdout,'(a,f15.6,f9.2,a)') 'check COM velocity, temp: ', &
-                                        sqrt(velocity2), 0.5d0 * tmass * &
-                                        velocity2 / fac(1), '(Removed)'
-          end if
+            if (master) then
+              velocity2 = vcm(1) * vcm(1) + vcm(2) * vcm(2) + vcm(3) * vcm(3)
+              write(mdout,'(a,f15.6,f9.2,a)') 'check COM velocity, temp: ', &
+                                          sqrt(velocity2), 0.5d0 * tmass * &
+                                          velocity2 / fac(1), '(Removed)'
+            end if
 
 #ifdef MPI
-          do atm_lst_idx = 1, my_atm_cnt
-            j = my_atm_lst(atm_lst_idx)
+            do atm_lst_idx = 1, my_atm_cnt
+              j = my_atm_lst(atm_lst_idx)
 #else
-          do j = 1, atm_cnt
+            do j = 1, atm_cnt
 #endif
-            vel(:, j) = vel(:, j) - vcm(:)
-          end do
+              vel(:, j) = vel(:, j) - vcm(:)
+            end do
+          end if
         end if
-      end if
-    end if      ! (mod(nstep + 1, nscm) .eq. 0)
+      end if      ! (mod(nstep + 1, nscm) .eq. 0)
+    end if        ! if nscm .ne. 0
 
 #ifdef MPI
 ! It may be necessary for the master to have a complete copy of the velocities
@@ -1132,70 +1142,72 @@
 ! Zero COM velocity if requested; here we are doing the adjustment for a
 ! nonperiodic system, not pme.
 
-    if (mod(nstep + 1, nscm) .eq. 0) then
-      if (ifbox .eq. 0) then
-#ifdef MPI
-        ! WARNING - currently only GB code has ifbox .eq. 0, and currently
-        ! all coordinates are always valid for GB.  We include the conditional
-        ! below more-or-less as maintenance insurance...
-        if (.not. all_crds_valid) then ! Currently always false...
-          call update_time(runmd_time)
-          call gb_mpi_allgathervec(atm_cnt, crd)
-          all_crds_valid = .true.
-          call update_time(fcve_dist_time)
-        end if
-#endif /* MPI */
-        if (.not. doing_langevin) then
-
-#ifdef MPI
-          ! WARNING - currently GB code never updates all velocities unless
-          !           forced by this scenario...
-          if (.not. all_vels_valid) then ! Currently always true...
-
-            ! The following conditional is currently never .true., but we
-            ! include it if there is ever extra points support under GB, or
-            ! if other types of nonperiodic simulations with extra points
-            ! are eventually supported...
-
-            if (numextra .gt. 0 .and. frameon .ne. 0) &
-              call zero_extra_pnts_vec(vel, ep_frames, gbl_frame_cnt)
-
+    if (nscm .ne. 0) then
+      if (mod(nstep + 1, nscm) .eq. 0) then
+        if (ifbox .eq. 0) then
+#ifdef MPI
+          ! WARNING - currently only GB code has ifbox .eq. 0, and currently
+          ! all coordinates are always valid for GB.  We include the conditional
+          ! below more-or-less as maintenance insurance...
+          if (.not. all_crds_valid) then ! Currently always false...
             call update_time(runmd_time)
-            call gb_mpi_allgathervec(atm_cnt, vel)
-            all_vels_valid = .true.
+            call gb_mpi_allgathervec(atm_cnt, crd)
+            all_crds_valid = .true.
             call update_time(fcve_dist_time)
           end if
 #endif /* MPI */
-          ! Nonperiodic simulation.  Remove both translation and rotation.
-          ! Back the coords up a half step so they correspond to the velocities,
-          ! temporarily storing them in frc(:,:).
-
-          frc(:,:) = crd(:,:) - vel(:,:) * half_dtx
+          if (.not. doing_langevin) then
 
-          ! Now compute COM motion and remove it; then recompute (sander
-          ! compatibility...).
+#ifdef MPI
+            ! WARNING - currently GB code never updates all velocities unless
+            !           forced by this scenario...
+            if (.not. all_vels_valid) then ! Currently always true...
+
+              ! The following conditional is currently never .true., but we
+              ! include it if there is ever extra points support under GB, or
+              ! if other types of nonperiodic simulations with extra points
+              ! are eventually supported...
+
+              if (numextra .gt. 0 .and. frameon .ne. 0) &
+                call zero_extra_pnts_vec(vel, ep_frames, gbl_frame_cnt)
+
+              call update_time(runmd_time)
+              call gb_mpi_allgathervec(atm_cnt, vel)
+              all_vels_valid = .true.
+              call update_time(fcve_dist_time)
+            end if
+#endif /* MPI */
+            ! Nonperiodic simulation.  Remove both translation and rotation.
+            ! Back the coords up a half step so they correspond to the velocities,
+            ! temporarily storing them in frc(:,:).
 
-          ! NOTE - if mass can change, that has to be taken into account for
-          !        tmass, tmassinv (say for TI).
+            frc(:,:) = crd(:,:) - vel(:,:) * half_dtx
+  
+            ! Now compute COM motion and remove it; then recompute (sander
+            ! compatibility...).
 
-          call cenmas(atm_cnt, frc, vel, tmass, tmassinv, mass, xcm, vcm, ocm)
-          call stopcm(atm_cnt, frc, vel, xcm, vcm, ocm)
-          call cenmas(atm_cnt, frc, vel, tmass, tmassinv, mass, xcm, vcm, ocm)
+            ! NOTE - if mass can change, that has to be taken into account for
+            !        tmass, tmassinv (say for TI).
 
+            call cenmas(atm_cnt, frc, vel, tmass, tmassinv, mass, xcm, vcm, ocm)
+            call stopcm(atm_cnt, frc, vel, xcm, vcm, ocm)
+            call cenmas(atm_cnt, frc, vel, tmass, tmassinv, mass, xcm, vcm, ocm)
         else
 
-          ! Get current center of the system:
-
-          call get_position(atm_cnt, crd, vcm(1), vcm(2), vcm(3), sys_range)
+            ! Get current center of the system:
+            call get_position(atm_cnt, crd, vcm(1), vcm(2), vcm(3), sys_range)
 
-          ! Recenter system to the original center:
+            ! Recenter system to the original center:
+            ! All threads call so we do not need to send adjust coordinates or
+            ! restraint coordinates around.
 
-          call re_position(atm_cnt, 0, crd, crd, vcm(1), vcm(2), vcm(3), &
-                           sys_x, sys_y, sys_z, sys_range, 0)
+            call re_position(atm_cnt, ntr, crd, atm_xc, vcm(1), vcm(2), vcm(3), &
+                             sys_x, sys_y, sys_z, sys_range, 0)
 
+          end if
         end if
-      end if
-    end if      ! (mod(nstep + 1, nscm) .eq. 0)
+      end if      ! (mod(nstep + 1, nscm) .eq. 0)
+    end if        ! if nscm .ne. 0
 
 ! Zero out any non-moving velocities if a belly is active:
 
@@ -1290,7 +1302,6 @@
       end if
 
       if (write_restrt) then
-
 #ifdef MPI
 #else
         if (numextra .gt. 0 .and. frameon .ne. 0) &
--- src/pmemd/src/runmin.fpp	2008-03-28 14:20:54.000000000 -0700
+++ src/pmemd/src/runmin.fpp	2009-10-14 14:20:25.000000000 -0700
@@ -278,9 +278,11 @@
     si(si_vdw_14_ene) = pme_pot_ene%vdw_14
     si(si_elect_14_ene) = pme_pot_ene%elec_14
     si(si_restraint_ene) = pme_pot_ene%restraint
+    si(si_angle_ub_ene) = pme_pot_ene%angle_ub
+    si(si_dihedral_imp_ene) = pme_pot_ene%imp
+    si(si_cmap_ene) = pme_pot_ene%cmap
 
   else if (using_gb_potential) then
-
     call gb_force(atm_cnt, crd, frc, gb_pot_ene, ncalls)
 
     si(si_pot_ene) = gb_pot_ene%total
@@ -294,6 +296,9 @@
     si(si_elect_14_ene) = gb_pot_ene%elec_14
     si(si_restraint_ene) = gb_pot_ene%restraint
     si(si_pme_err_est) = 0.d0
+    si(si_angle_ub_ene) = gb_pot_ene%angle_ub
+    si(si_dihedral_imp_ene) = gb_pot_ene%imp
+    si(si_cmap_ene) = gb_pot_ene%cmap
 
   end if
 
@@ -930,6 +935,7 @@
   use pme_force_mod
   use runfiles_mod
   use state_info_mod
+  use charmm_mod, only : charmm_active
 
   implicit none
 
@@ -956,6 +962,10 @@
   write(mdout, 9018)
   write(mdout, 9028) nstep, si(si_pot_ene), dff, fdmax, labmax, iatmax
   write(mdout, 9038) si(si_bond_ene), si(si_angle_ene), si(si_dihedral_ene)
+  if (charmm_active) then
+    write(mdout, 9039) si(si_angle_ub_ene), si(si_dihedral_imp_ene), &
+                       si(si_cmap_ene)
+  endif
 
   if (using_pme_potential) then
     write(mdout, 9048) si(si_vdw_ene), si(si_elect_ene), &
@@ -1014,6 +1024,10 @@
   write(mdinfo, 9018)
   write(mdinfo, 9028) nstep, si(si_pot_ene), dff, fdmax, labmax, iatmax
   write(mdinfo, 9038) si(si_bond_ene), si(si_angle_ene), si(si_dihedral_ene)
+  if (charmm_active) then
+    write(mdinfo, 9039) si(si_angle_ub_ene), si(si_dihedral_imp_ene), &
+                        si(si_cmap_ene)
+  endif
 
   if (using_pme_potential) then
     write(mdinfo, 9048) si(si_vdw_ene), si(si_elect_ene), &
@@ -1040,6 +1054,8 @@
 9028 format(1x, i6, 2x, 3(2x, 1pe13.4), 5x, a4, 2x, i7, /)
 9038 format(1x, 'BOND    = ', f13.4, 2x, 'ANGLE   = ', f13.4, 2x, &
             'DIHED      = ', f13.4)
+9039 format(1x, 'UB      = ', f13.4, 2x, 'IMP     = ', f13.4, 2x, &
+            'CMAP       = ', f13.4)
 9048 format(1x, 'VDWAALS = ', f13.4, 2x, 'EEL     = ', f13.4, 2x, &
             'HBOND      = ', f13.4)
 9049 format(1x, 'VDWAALS = ', f13.4, 2x, 'EEL     = ', f13.4, 2x, &
--- src/pmemd/src/shake.fpp	2008-03-28 14:20:54.000000000 -0700
+++ src/pmemd/src/shake.fpp	2009-10-14 14:57:57.000000000 -0700
@@ -619,7 +619,7 @@
   end if
 
   call nonfastwat_shake_setup
-
+  
   return
 
 ! Format statements:
@@ -823,11 +823,18 @@
 ! determine the O-H and H-H distances ascribed to it.
 
   nofast = 1
+  ! Following initialization guards against situation where this code gets
+  ! called, but there is no recognized "water" in the system:
+  iof = 0
+  ihf1 = 0
+  ihf2 = 0
+
   
 outer: &
   do i = 1, res_cnt
 
     if (gbl_labres(i) .ne. iwtnm) cycle outer
+    ! This initialization insures all values used come from the same water:
     iof = 0
     ihf1 = 0
     ihf2 = 0
@@ -1507,7 +1514,7 @@
            /5x, 'within 3000 iterations')
 321 format(/5x, 'Coordinate resetting cannot be accomplished,', &
            /5x, 'deviation is too large', &
-           /5x, 'iter_cnt, my_bond_idx, i and j are :', 7i5)
+           /5x, 'iter_cnt, my_bond_idx, i and j are :', 4i8)
 331 format(1x, ' *** Especially for minimization, try ntc=1 (no shake)')
 
 end subroutine shake
--- src/pmemd/src/state_info.fpp	2008-02-05 18:28:03.000000000 -0800
+++ src/pmemd/src/state_info.fpp	2009-10-14 14:58:47.000000000 -0700
@@ -40,6 +40,9 @@
   integer, parameter    :: si_dv_dlambda = 19
   integer, parameter    :: si_density = 20
   integer, parameter    :: si_pme_err_est = 21
-  integer, parameter    :: si_cnt = 21          ! update as needed
+  integer, parameter    :: si_angle_ub_ene = 22
+  integer, parameter    :: si_dihedral_imp_ene = 23
+  integer, parameter    :: si_cmap_ene = 24
+  integer, parameter    :: si_cnt = 24         ! update as needed
 
 end module state_info_mod
--- src/pmemd/src/prmtop_dat.fpp	2009-10-14 16:30:19.000000000 -0700
+++ src/pmemd/src/prmtop_dat.fpp	2009-10-14 16:29:20.000000000 -0700
@@ -26,21 +26,31 @@
   ! Starting with nttyp, the integer values are derived rather than read.
   ! nttyp is the number of 6-12 vdw parameters.
 
-  integer, parameter    :: prmtop_int_cnt = 26
+  integer, parameter    :: prmtop_int_cnt = 35
 
-  integer               natom, ntypes, nbonh, ntheth, nphih, next, nres, &
-                        nbona, ntheta, nphia, numbnd, numang, nptra, nphb, &
-                        ifbox, ifcap, nspm, numextra, ncopy, nttyp, &
-                        bonda_idx, anglea_idx, diheda_idx, &
-                        gbl_bond_allocsize, gbl_angle_allocsize, &
-                        gbl_dihed_allocsize
+  integer               natom, ntypes, nbonh, ntheth, nphih, next, nres, &    !7
+                        nbona, ntheta, nphia, numbnd, numang, nptra, nphb, &  !14
+                        ifbox, ifcap, nspm, numextra, ncopy, nttyp, &         !20
+                        bonda_idx, anglea_idx, diheda_idx, &                  !23
+                        gbl_bond_allocsize, gbl_angle_allocsize, &            !25
+                        gbl_dihed_allocsize, &                                !26
+                        nub, nubtypes, &                                      !28
+                        nimphi, nimprtyp, &                                   !30
+                        gbl_angle_ub_allocsize, gbl_dihed_imp_allocsize,&     !32
+                        cmap_term_count, cmap_type_count, &                   !34
+                        gbl_cmap_allocsize                                    !35
 
   common / prmtop_int / natom, ntypes, nbonh, ntheth, nphih, next, nres, &
                         nbona, ntheta, nphia, numbnd, numang, nptra, nphb, &
                         ifbox, ifcap, nspm, numextra, ncopy, nttyp, &
                         bonda_idx, anglea_idx, diheda_idx, &
                         gbl_bond_allocsize, gbl_angle_allocsize, &
-                        gbl_dihed_allocsize
+                        gbl_dihed_allocsize, &
+                        nub, nubtypes, &
+                        nimphi, nimprtyp, &
+                        gbl_angle_ub_allocsize, gbl_dihed_imp_allocsize, &
+                        cmap_term_count, cmap_type_count, &
+                        gbl_cmap_allocsize
 
   save  :: / prmtop_int /
 
@@ -70,8 +80,12 @@
   integer,              allocatable, save       :: typ_ico(:)
   double precision,     allocatable, save       :: gbl_cn1(:)
   double precision,     allocatable, save       :: gbl_cn2(:)
+  double precision,     allocatable, save       :: gbl_cn114(:)
+  double precision,     allocatable, save       :: gbl_cn214(:)
   double precision,     allocatable, save       :: gbl_rk(:)
   double precision,     allocatable, save       :: gbl_req(:)
+  double precision,     allocatable, save       :: gbl_ub_rk(:)
+  double precision,     allocatable, save       :: gbl_ub_r0(:)
   double precision,     allocatable, save       :: gbl_tk(:)
   double precision,     allocatable, save       :: gbl_teq(:)
   double precision,     allocatable, save       :: gbl_asol(:)
@@ -79,6 +93,14 @@
   double precision,     allocatable, save       :: gbl_pk(:)
   double precision,     allocatable, save       :: gbl_pn(:)
   double precision,     allocatable, save       :: gbl_phase(:)
+  double precision,     allocatable, save       :: gbl_imp_pk(:)
+  double precision,     allocatable, save       :: gbl_imp_phase(:)
+  double precision,     allocatable, save       :: gbl_one_scee(:)
+  double precision,     allocatable, save       :: gbl_one_scnb(:)
+  double precision,     allocatable, save       :: gbl_cmap_grid(:,:,:)
+  double precision,     allocatable, save       :: gbl_cmap_dPhi(:,:,:)
+  double precision,     allocatable, save       :: gbl_cmap_dPsi(:,:,:)
+  double precision,     allocatable, save       :: gbl_cmap_dPhi_dPsi(:,:,:)
 
   ! Derived from atom paramaters:
 
@@ -86,6 +108,9 @@
   double precision,     allocatable, save       :: gbl_gams(:)
   double precision,     allocatable, save       :: gbl_fmn(:) 
   integer,              allocatable, save       :: gbl_ipn(:)
+  integer,              allocatable, save       :: gbl_cmap_res(:)
+  integer,              allocatable, save       :: gbl_cmap_grid_step_size(:)
+
 
   character(4),         allocatable, save       :: atm_igraph(:)
   integer,              allocatable, save       :: gbl_res_atms(:)
@@ -104,7 +129,10 @@
 
   type(bond_rec),       allocatable, save       :: gbl_bond(:)
   type(angle_rec),      allocatable, save       :: gbl_angle(:)
+  type(angle_ub_rec),   allocatable, save       :: gbl_angle_ub(:)
   type(dihed_rec),      allocatable, save       :: gbl_dihed(:)
+  type(dihed_imp_rec),  allocatable, save       :: gbl_dihed_imp(:)
+  type(cmap_rec),       allocatable, save       :: gbl_cmap(:)
 
   ! NOTE! These are deallocated after setup, unless we are using
   !       Generalized Born:
@@ -162,6 +190,7 @@
   use gbl_constants_mod
   use mdin_ctrl_dat_mod
   use nextprmtop_section_mod
+  use charmm_mod, only : charmm_active, check_for_charmm
 
   implicit none
 
@@ -178,6 +207,12 @@
   double precision      :: dielc_sqrt
   integer               :: i
   integer               :: ic
+  character(len=80), allocatable, dimension(:)&
+                        :: ffdesc
+  character(len=80)     :: line
+  integer               :: nlines, iscratch
+  character(len=2)      :: word
+
 
   ! Stuff used in support of the amber 7 prmtop format:
 
@@ -207,9 +242,18 @@
   call amopen(prmtop, prmtop_name, 'O', 'F', 'R')
   call nxtsec_reset()   ! insurance; the nextprmtop stuff caches the fileptr.
 
+  ! Support both TITLE and CTITLE - CTITLE is used for a chamber
+  ! prmtop file. Essentially to prevent earlier versions of the code
+  ! from loading such files.
+
   fmtin = '(a80)'
-  type = 'TITLE'
-  call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+  type = 'CTITLE'
+  call nxtsec(prmtop, mdout, 1, fmtin, type, fmt, errcode)
+  if ( errcode /= 0 ) then
+    fmtin = '(a80)'
+    type = 'TITLE'
+    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+  end if
 
   ! NOTE the hack below (copied from sander) that prevents the hollerith format
   ! returned from the prmtop from screwing things up (the read format is
@@ -217,6 +261,7 @@
 
   read(prmtop, fmtin) prmtop_ititl
 
+
   fmtin = ifmt
   type = 'POINTERS'
   call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
@@ -267,7 +312,89 @@
 
   nttyp = ntypes * (ntypes + 1) / 2
 
+  !    --- Read the force field information from the prmtop if available
+  fmtin = '(i,a)'
+  type = 'FORCE_FIELD_TYPE'
+  call nxtsec(prmtop, mdout, 1, fmtin, type, fmt, errcode)
+  if(errcode == 0) then
+    ! We found a force field description. Should be 1 or more lines
+    ! of text which will be echoed back to the user. In some case
+    ! we also take some decisions based on this.
+    write (mdout,'(a)') '| Force field information read from topology file: '
+    ! format should be (nlines, text) where we read the first lines nlines
+    ! to know how many more lines to read - we ignore nlines on subsequent
+    ! lines but they still need to be there.
+    ! e.g.
+    ! 2 PARM99
+    ! 2 GAFF
+    read(prmtop,fmt) nlines,line
+    allocate (ffdesc(nlines), stat = errcode)
+    if (errcode /= 0) then
+      write(mdout,*) 'Allocation of ffdesc in init_amber_prmtop_dat failed.'
+      call mexit(6, 1)
+    end if
+    ffdesc(1) = line
+    write(mdout,'(a,a)') '| ',ffdesc(1)
+    do i = 2, nlines
+      read(prmtop,fmt) iscratch,ffdesc(i)
+      write(mdout,'(a,a)') '| ',ffdesc(i)
+    end do
+
+    !Test to see if any special force fields are in use.
+
+    !1) Check for CHARMM
+    !Sets charmm_active = .true. if the charmm force field is in use.
+    call check_for_charmm(nlines,scee,scnb,ffdesc)
+
+    !End Test
+    deallocate (ffdesc, stat = errcode)
+    if (errcode /= 0) then
+      write(mdout,*) 'Deallocation of ffdesc in init_amber_prmtop_dat failed.'
+      call mexit(6, 1)
+    end if
+
+  end if
+
+  if (charmm_active) then
+    !Read UB counts so that an allocate can be done
+    fmtin = '(2i8)'
+    type = 'CHARMM_UREY_BRADLEY_COUNT'
+    call nxtsec(prmtop, mdout, 1, fmtin, type, fmt, errcode)
+
+    if (errcode == 0) then
+      read(prmtop,fmt) nub, nubtypes
+    end if
+
+
+    !Read CHARMM impropers
+    fmtin = '(10i8)'
+    type = 'CHARMM_NUM_IMPROPERS'
+    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+    read(prmtop,fmt) nimphi
+
+    fmtin = '(i8)'
+    type = 'CHARMM_NUM_IMPR_TYPES'
+    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+    read(prmtop,fmt) nimprtyp
+
+    !Read CHARMM CMAP
+    fmtin = '(2I8)'
+    type = 'CHARMM_CMAP_COUNT'
+    call nxtsec(prmtop, mdout, 1, fmtin, type, fmt, errcode)
+
+    if (errcode == 0) then
+      read(prmtop,fmt) cmap_term_count, cmap_type_count
+    end if
+
+  end if
+
+
+
+
 ! Here we set nscm and ndfmin. We need natom to do this...
+  if (ntr.eq.1) &
+     nscm = 0
+
 
   if (nscm .gt. 0 .and. ntb .eq. 0) then
     ndfmin = 6   ! both translation and rotation com motion removed
@@ -279,16 +406,16 @@
     ndfmin = 0
   end if
   if (ibelly .gt. 0) then   ! No COM Motion Removal, ever.
-    nscm = big_int
+    nscm = 0
     ndfmin = 0
   end if
   
-  if (nscm .le. 0) nscm = big_int
+  if (nscm .le. 0) nscm = 0
 
   ! For Langevin Dynamics...
 
   if (gamma_ln .gt. 0.0d0) ndfmin = 0 ! No COM motion removal for LD simulation
-
+ 
   call init_amber_prmtop_dat
 
   ! Reset cap data if necessary:
@@ -351,9 +478,10 @@
 
 subroutine init_amber_prmtop_dat
 
-  implicit none
+  use mdin_ctrl_dat_mod, only : scee, scnb
+  use charmm_mod, only : charmm_active
 
-! Local variables:
+  implicit none
 
   double precision      :: dumd                 ! scratch or trash variable
   integer               :: idum                 ! scratch or trash variable
@@ -374,6 +502,9 @@
   gbl_bond_allocsize = nbonh + nbona
   gbl_angle_allocsize = ntheth + ntheta
   gbl_dihed_allocsize = nphih + nphia + 2 * max_dihed_dups
+  gbl_angle_ub_allocsize = nub
+  gbl_dihed_imp_allocsize = nimphi
+  gbl_cmap_allocsize = cmap_term_count
 
   call alloc_amber_prmtop_mem(num_ints, num_reals)
 
@@ -465,7 +596,7 @@
   call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
 
   read(prmtop, fmt) (gbl_teq(i),   i = 1, numang)
-  
+
   fmtin = rfmt
   type = 'DIHEDRAL_FORCE_CONSTANT'
   call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
@@ -484,6 +615,60 @@
 
   read(prmtop, fmt) (gbl_phase(i), i = 1, nptra)
 
+  ! Read variable SCEE and SCNB values if they exist.
+  ! 1) SCEE
+  fmtin = rfmt
+  type = 'SCEE_SCALE_FACTOR'
+  call nxtsec(prmtop,  mdout,  1,fmtin,  type,  fmt,  errcode)
+  if (errcode == 0) then
+    !We found the SCEE scale factor data so read it in, there should be
+    !a value for each dihedral type. Note while there is one for each
+    !dihedral type not all are actually used in the calculation since
+    !1-4's are only done over unique dihedral terms. If multiple dihedrals
+    !for a given set of atom types exist, with different pn's for example
+    !then the last value of SCEE/SCNB should be used.
+
+    write (mdout,'(a)') ''
+    write (mdout,'(a)') '| Note: 1-4 EEL scale factors are being read from the topology file.'
+    write (mdout,'(a)') '|       SCEE value from cntrl namelist will be ignored.'
+
+    read(prmtop,fmt) (gbl_one_scee(i), i = 1,nptra)
+    call vdinv(nptra,gbl_one_scee,gbl_one_scee)
+  else
+    !We will use whatever scee is set to in the mdin file for all 1-4's
+    if (scee == 0.0d0) then
+      write(mdout,'(/2x,a)') 'SCEE not found in topology file so it must be set explicitly'
+      call mexit(6, 1)
+    end if
+    do i=1,nptra
+      gbl_one_scee(i)=1.0d0/scee
+    end do
+  end if !if errcode==0
+
+  ! 2) SCNB
+  fmtin = rfmt
+  type = 'SCNB_SCALE_FACTOR'
+  call nxtsec(prmtop,  mdout,  1,fmtin,  type,  fmt,  errcode)
+  if (errcode == 0) then
+    write (mdout,'(a)') ''
+    write (mdout,'(a)') '| Note: 1-4 VDW scale factors are being read from the topology file.'
+    write (mdout,'(a)') '|       SCNB value from cntrl namelist will be ignored.'
+
+    read(prmtop,fmt) (gbl_one_scnb(i), i = 1,nptra)
+    call vdinv(nptra,gbl_one_scnb,gbl_one_scnb)
+  else
+    !We will use whatever scee is set to in the mdin file for all 1-4's.
+    if (scnb == 0.0d0) then
+      write(mdout,'(/2x,a)') 'SCNB not found in topology file so it must be set explicitly'
+      call mexit(6, 1)
+    end if
+    do i=1,nptra
+      gbl_one_scnb(i)=1.0d0/scnb
+    end do
+  end if !if errcode==0
+
+  ! End read variable SCEE and SCNB values.
+
   fmtin = rfmt
   type = 'SOLTY'
   call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
@@ -566,6 +751,104 @@
     gbl_angle(anglea_idx + i)%atm_k = gbl_angle(anglea_idx + i)%atm_k / 3 + 1
   end do
 
+  if (charmm_active) then
+    !Specific 1-4 CHARMM scaling
+    fmtin = rfmt 
+    type = 'LENNARD_JONES_14_ACOEF'
+    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+
+    read(prmtop, fmt) (gbl_cn114(i),   i = 1, nttyp)
+  
+    fmtin = rfmt
+    type = 'LENNARD_JONES_14_BCOEF' 
+    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+
+    read(prmtop, fmt) (gbl_cn214(i),   i = 1, nttyp)
+
+    fmtin = ifmt
+    type = 'CHARMM_UREY_BRADLEY'
+    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+    read(prmtop, fmt) (gbl_angle_ub(i)%atm_i,&
+                       gbl_angle_ub(i)%atm_k,&
+                       gbl_angle_ub(i)%parm_idx,&
+                  i = 1, nub)
+
+    fmtin = rfmt
+    type = 'CHARMM_UREY_BRADLEY_FORCE_CONSTANT'
+    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+
+    read(prmtop, fmt) (gbl_ub_rk(i),    i = 1, nubtypes)
+
+    fmtin = rfmt
+    type = 'CHARMM_UREY_BRADLEY_EQUIL_VALUE'
+    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+
+    read(prmtop, fmt) (gbl_ub_r0(i),    i = 1, nubtypes)
+
+
+    ! Read CHARMM impropers
+    fmtin = ifmt
+    type = 'CHARMM_IMPROPERS'
+    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+    read(prmtop, fmt) (gbl_dihed_imp(i)%atm_i,&
+                       gbl_dihed_imp(i)%atm_j,&
+                       gbl_dihed_imp(i)%atm_k,&
+                       gbl_dihed_imp(i)%atm_l,&
+                       gbl_dihed_imp(i)%parm_idx,&
+                  i = 1, nimphi)
+
+    fmtin = rfmt
+    type = 'CHARMM_IMPROPER_FORCE_CONSTANT'
+    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+
+    read(prmtop, fmt) (gbl_imp_pk(i),    i = 1, nimprtyp)
+
+    fmtin = rfmt
+    type = 'CHARMM_IMPROPER_PHASE'
+    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+
+    read(prmtop, fmt) (gbl_imp_phase(i),    i = 1, nimprtyp)
+
+    !CMAP
+
+    if ( cmap_term_count > 0 ) then
+      fmtin = '(9I8)'
+      type = 'CHARMM_CMAP_INDEX'
+      call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+      read(prmtop, fmt) (gbl_cmap(i)%atm_i,&
+                         gbl_cmap(i)%atm_j,&
+                         gbl_cmap(i)%atm_k,&
+                         gbl_cmap(i)%atm_l,&
+                         gbl_cmap(i)%atm_m,&
+                         gbl_cmap(i)%parm_idx,&
+                      i=1, cmap_term_count)
+
+      fmtin = '(20I4)'
+      type = 'CHARMM_CMAP_RESOLUTION'
+      call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+      read(prmtop, fmt) (gbl_cmap_res(i), i=1, cmap_type_count)
+
+      do i=1,cmap_type_count
+        write(word,'(i2.2)')i
+        fmtin = '(8(F9.5))'
+        type = "CHARMM_CMAP_PARAMETER_" // word
+        call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+
+        read(prmtop, fmt) gbl_cmap_grid(i, 1:gbl_cmap_res(i), &
+                                           1:gbl_cmap_res(i) )
+
+        !Also take advantage of this loop to set the step size
+        gbl_cmap_grid_step_size(i) = 360/gbl_cmap_res(i)
+      enddo
+
+    end if ! cmap_term_count > 0
+
+
+  end if
+
+
+
+
 ! Read the dihedral information:
 
   fmtin = ifmt
@@ -708,9 +991,12 @@
 
     fmtin = rfmt
     type = 'BOX_DIMENSIONS'
-    call nxtsec(prmtop, mdout, 0, fmtin, type, fmt, errcode)
+    call nxtsec(prmtop, mdout, 1, fmtin, type, fmt, errcode)
+
+    if (errcode == 0) then
+      read(prmtop, fmt) dumd, dumd, dumd, dumd
+    end if
 
-    read(prmtop, fmt) dumd, dumd, dumd, dumd
 
   else
 
@@ -906,6 +1192,7 @@
   use pmemd_lib_mod
   use mdin_ctrl_dat_mod
   use parallel_dat_mod
+  use charmm_mod, only : charmm_active
 
   implicit none
 
@@ -916,6 +1203,9 @@
   call mpi_bcast(natom, prmtop_int_cnt, mpi_integer, 0, mpi_comm_world, &
                  err_code_mpi)
 
+  call mpi_bcast(charmm_active, 1, mpi_logical, 0, mpi_comm_world, &
+                 err_code_mpi)
+
 ! There is only cap data, which we currently don't use, so we comment this
 ! out:
 !
@@ -961,6 +1251,12 @@
                    mpi_comm_world, err_code_mpi)
     call mpi_bcast(gbl_cn2, nttyp, mpi_double_precision, 0, &
                    mpi_comm_world, err_code_mpi)
+    if (charmm_active) then
+      call mpi_bcast(gbl_cn114, nttyp, mpi_double_precision, 0, &
+                     mpi_comm_world, err_code_mpi)
+      call mpi_bcast(gbl_cn214, nttyp, mpi_double_precision, 0, &
+                     mpi_comm_world, err_code_mpi)
+     end if
   end if
 
   if (numbnd > 0) then
@@ -992,8 +1288,54 @@
                    mpi_comm_world, err_code_mpi)
     call mpi_bcast(gbl_ipn, nptra, mpi_integer, 0, &
                    mpi_comm_world, err_code_mpi)
+    call mpi_bcast(gbl_one_scee, nptra, mpi_double_precision, 0, &
+                   mpi_comm_world, err_code_mpi)
+    call mpi_bcast(gbl_one_scnb, nptra, mpi_double_precision, 0, &
+                   mpi_comm_world, err_code_mpi)
+  end if
+
+  if (charmm_active) then
+    !Urey Bradley
+    if (nubtypes > 0) then
+      call mpi_bcast(gbl_ub_rk, nubtypes, mpi_double_precision, 0, &
+                     mpi_comm_world, err_code_mpi)
+      call mpi_bcast(gbl_ub_r0, nubtypes, mpi_double_precision, 0, &
+                     mpi_comm_world, err_code_mpi)
+    end if
+
+    !Charmm Impropers
+    if (nimprtyp > 0) then
+      call mpi_bcast(gbl_imp_pk, nimprtyp, mpi_double_precision, 0, &
+                     mpi_comm_world, err_code_mpi)
+      call mpi_bcast(gbl_imp_phase, nimprtyp, mpi_double_precision, 0, &
+                     mpi_comm_world, err_code_mpi)
+    end if
+  
+  ! CMAP TODO: 24 is a hard coded hack
+    if ( cmap_type_count > 0 ) then
+      call mpi_bcast(gbl_cmap_res, cmap_type_count, mpi_integer, 0, &
+                     mpi_comm_world, err_code_mpi)
+
+      call mpi_bcast(gbl_cmap_grid_step_size, cmap_type_count, mpi_integer, 0, &
+                     mpi_comm_world, err_code_mpi)
+
+      call mpi_bcast(gbl_cmap_grid, cmap_type_count*24*24, mpi_double_precision, 0, &
+                     mpi_comm_world, err_code_mpi)
+
+      call mpi_bcast(gbl_cmap_dPhi, cmap_type_count*24*24, mpi_double_precision, 0, &
+                     mpi_comm_world, err_code_mpi)
+      call mpi_bcast(gbl_cmap_dPsi, cmap_type_count*24*24, mpi_double_precision, 0, &
+                     mpi_comm_world, err_code_mpi)
+      call mpi_bcast(gbl_cmap_dPhi_dPsi, cmap_type_count*24*24, mpi_double_precision, 0, &
+                     mpi_comm_world, err_code_mpi)
+
+   end if 
+
   end if
 
+
+
+
   ! Generalized Born:
 
   if (using_gb_potential) then
@@ -1020,6 +1362,25 @@
   call mpi_bcast(gbl_dihed, size(gbl_dihed) * bytes_per_unit, mpi_byte, 0, &
                  mpi_comm_world, err_code_mpi)
 
+  if (charmm_active) then
+    call get_bytesize(gbl_angle_ub(1), gbl_angle_ub(2), bytes_per_unit)
+
+    call mpi_bcast(gbl_angle_ub, size(gbl_angle_ub) * bytes_per_unit, mpi_byte, 0, &
+                   mpi_comm_world, err_code_mpi)
+
+    call get_bytesize(gbl_dihed_imp(1), gbl_dihed_imp(2), bytes_per_unit)
+
+    call mpi_bcast(gbl_dihed_imp, size(gbl_dihed_imp) * bytes_per_unit, mpi_byte, 0, &
+                   mpi_comm_world, err_code_mpi)
+    !CMAP
+    call get_bytesize(gbl_cmap(1), gbl_cmap(2), bytes_per_unit)
+
+    call mpi_bcast(gbl_cmap, size(gbl_cmap) * bytes_per_unit, mpi_byte, 0, &
+                   mpi_comm_world, err_code_mpi)
+  end if
+
+
+
   call mpi_bcast(atm_numex, natom, mpi_integer, 0, &
                  mpi_comm_world, err_code_mpi)
 
@@ -1049,6 +1410,7 @@
   use pmemd_lib_mod
   use mdin_ctrl_dat_mod
   use parallel_dat_mod
+  use charmm_mod, only : charmm_active
 
   implicit none
 
@@ -1079,6 +1441,23 @@
            gbl_labres(nres), &
            stat = alloc_failed)
 
+  if (charmm_active) then
+    allocate( &
+             gbl_cn114(nttyp), &
+             gbl_cn214(nttyp), &
+             gbl_ub_rk(nubtypes),&
+             gbl_ub_r0(nubtypes),&
+             gbl_imp_pk(nimprtyp),& 
+             gbl_imp_phase(nimprtyp),&
+             gbl_cmap_res(cmap_type_count), &
+             gbl_cmap_grid_step_size(cmap_type_count), &
+             gbl_cmap_grid(cmap_type_count,24,24),& !24 is a hardcoded hack
+             gbl_cmap_dPhi(cmap_type_count,24,24),&
+             gbl_cmap_dPsi(cmap_type_count,24,24),&
+             gbl_cmap_dPhi_dPsi(cmap_type_count,24,24),&
+             stat = alloc_failed)
+  end if 
+
   if (alloc_failed .ne. 0) call setup_alloc_error
 
   num_reals = num_reals + size(atm_qterm) + size(atm_mass) + &
@@ -1089,6 +1468,16 @@
                         size(atm_igraph) + size(gbl_res_atms) + &
                         size(gbl_labres)
 
+  if (charmm_active) then
+    num_reals = num_reals + size(gbl_cn114) + size(gbl_cn214) + &
+                            size(gbl_ub_rk) + size(gbl_ub_r0) + size(gbl_imp_pk) + &
+                            size(gbl_imp_phase) + &
+                            size(gbl_cmap_res) + size(gbl_cmap_grid_step_size) + &
+                            size(gbl_cmap_grid) + size(gbl_cmap_dPhi) + &
+                            size(gbl_cmap_dPsi) + size(gbl_cmap_dPhi_dPsi)
+  end if
+
+
   if (nphb .ne. 0) then
     allocate(gbl_asol(nphb), &
              gbl_bsol(nphb), &
@@ -1109,9 +1498,31 @@
 
   if (alloc_failed .ne. 0) call setup_alloc_error
 
+  ! Zero the entire dihedral array since it is not entirly used as a result
+  ! the uninitialized padding bytes cause false positivies with Valgrind
+  gbl_dihed = null_dihed_rec
+  
+if (charmm_active) then
+    allocate( &
+             gbl_angle_ub(gbl_angle_ub_allocsize), &
+             gbl_dihed_imp(gbl_dihed_imp_allocsize), &
+             gbl_cmap(gbl_cmap_allocsize), &
+             stat = alloc_failed)
+  
+    if (alloc_failed .ne. 0) call setup_alloc_error
+  end if
+
+
   num_ints = num_ints + size(gbl_bond) * bond_rec_ints + &
              size(gbl_angle) * angle_rec_ints + &
-             size(gbl_dihed) * dihed_rec_ints
+             size(gbl_dihed) * dihed_rec_ints 
+
+  if (charmm_active) then
+    num_ints = num_ints + size(gbl_angle_ub) * angle_ub_rec_ints + &
+               size(gbl_dihed_imp) * dihed_imp_rec_ints + &
+               size(gbl_cmap) * cmap_rec_ints
+  end if
+
 
   if (nptra > 0) then
     allocate(gbl_pk(nptra), &
@@ -1120,6 +1531,8 @@
              gbl_gamc(nptra), &
              gbl_gams(nptra), &
              gbl_fmn(nptra), &
+             gbl_one_scee(nptra), &
+             gbl_one_scnb(nptra), &
              gbl_ipn(nptra), &
              stat = alloc_failed)
 
@@ -1130,7 +1543,9 @@
                             size(gbl_phase) + &
                             size(gbl_gamc) + &
                             size(gbl_gams) + &
-                            size(gbl_fmn)
+                            size(gbl_fmn) + &
+                            size(gbl_one_scee) + &
+                            size(gbl_one_scnb)
 
     num_ints = num_ints + size(gbl_ipn)
 
@@ -1156,8 +1571,9 @@
 
   ! Allocation of stuff that will later be deallocated:
 
-  ! Bugfix note: gbl_natex dimension increased to provide workspace for
-  ! extra points code...
+  ! gbl_natex dimension is allocated as 2*next here since it can be expanded inside
+  ! the extra point code to be more than next. From the prmtop though only next
+  ! elements are read and subsequently broadcast.
 
   allocate(atm_numex(natom), &
            gbl_natex(next * 2), &
--- src/pmemd/src/gb_ene.fpp	2009-10-14 13:05:59.000000000 -0700
+++ src/pmemd/src/gb_ene.fpp	2009-10-15 08:21:26.000000000 -0700
@@ -251,7 +251,7 @@
            vectmp4(atm_cnt), &
            vectmp5(atm_cnt), &
            jj(atm_cnt), &
-           skipv(atm_cnt), &
+           skipv(0:atm_cnt), &
            stat = alloc_failed)
 
   if (alloc_failed .ne. 0) call setup_alloc_error
@@ -325,7 +325,7 @@
     end do
 
   end if 
-
+  
   return
 
 end subroutine final_gb_setup
@@ -544,7 +544,7 @@
   !---------------------------------------------------------------------------
   ! Step 1: loop over pairs of atoms to compute the effective Born radii.
   !---------------------------------------------------------------------------
-   
+  
   if (irespa .lt. 2 .or. mod(irespa, nrespai) .eq. 0) &
     call calc_born_radii(atm_cnt, crd, fs, rborn)
 
@@ -617,10 +617,11 @@
       jj(icount) = j
       r2x(icount) = r2
       rjx(icount) = reff(j)
-         
+          
     end do
       
     vectmp1(1:icount) = 4.d0 * ri * rjx(1:icount)
+    
     call vdinv(icount, vectmp1, vectmp1)
     vectmp1(1:icount) = -r2x(1:icount) * vectmp1(1:icount)
     call vdexp(icount, vectmp1, vectmp1)
@@ -646,7 +647,8 @@
     ! vectmp5 = 1/rij
 
     ! Start first outer loop
-    !dir$ ivdep
+    ! dir$ ivdep
+    
     do k = 1, icount
 
       j = jj(k)
@@ -695,6 +697,7 @@
       rj = rjx(k)
 
       temp5 = 0.5d0 * temp1 * temp6 * (ri * rj + 0.25d0 * r2)
+      
 
       sumdeijda(i) = sumdeijda(i) + ri * temp5
       sumdeijda(j) = sumdeijda(j) + rj * temp5
@@ -799,7 +802,7 @@
 #endif
       
     frespa = nrespa
-
+    
     ! diagonal egb term, plus off-diag derivs wrt alpha .eq. reff^-1:
       
 #ifdef MPI
@@ -1358,6 +1361,7 @@
     reff(i) = reff_i
       
   end do  !  i = 1, atm_cnt
+  
    
 #ifdef MPI
   call update_gb_time(calc_gb_rad_timer)
@@ -2041,9 +2045,6 @@
       yij = yi - crd(3 * j - 1)
       zij = zi - crd(3 * j)
       r2 = xij * xij + yij * yij + zij * zij
-      if (r2 .gt. cut2) cycle
-      if (.not. onstep .and. r2 .gt. cut_inner2) cycle
-
       icount = icount + 1
       jj(icount) = j
       r2x(icount) = r2
diff -Nru test/chamber/md_engine/dhfr/inpcrd test/chamber/md_engine/dhfr/inpcrd
--- test/chamber/md_engine/dhfr/inpcrd	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr/inpcrd	2009-08-11 15:40:54.000000000 -0700
@@ -0,0 +1,1247 @@
+inpcrd generated from psfprm utility:* DHFR GAS PHASE MINIMIZATION             
+ 2489
+  37.8726300  19.6981100  38.9426000  37.9513900  20.2884800  39.8150300
+  38.7681400  19.7728400  38.4230600  37.7055800  18.7172600  39.2387100
+  36.7233500  20.2135400  38.1307000  36.4513600  19.4515700  37.4131300
+  35.5511200  20.4657200  39.1167300  35.4043400  19.5467700  39.7332200
+  35.8181700  21.2895000  39.8173200  34.1840500  20.7895300  38.4845100
+  34.1763300  21.8261400  38.0766800  34.0063600  20.0974500  37.6336000
+  32.8062700  20.5662400  39.6509800  33.1706800  21.9541600  40.7599200
+  32.4390700  22.0104100  41.5936200  33.1232000  22.9155500  40.2056300
+  34.1790500  21.8710000  41.2161800  37.1145000  21.4700000  37.3660000
+  37.9123900  22.2571400  37.8638600  36.6275500  21.6699800  36.1245700
+  35.9945800  21.0395000  35.6807800  36.8785800  22.8795900  35.3514600
+  37.3909800  23.6145700  35.9560300  37.6943900  22.6490800  34.0779300
+  37.1602200  21.9245400  33.4186700  37.8509200  23.9870000  33.3123300
+  38.3812000  24.7355300  33.9380100  36.8676700  24.4078300  33.0139500
+  38.4280500  23.8342000  32.3769100  39.0706100  22.0351700  34.4403400
+  39.5955800  22.7221900  35.1380200  38.9067700  21.0732600  34.9741300
+  39.9749400  21.7537900  33.2345200  40.2643100  22.6942400  32.7208300
+  39.4485600  21.1012500  32.5044800  40.9040100  21.2370400  33.5570200
+  35.5231200  23.4530400  35.0171000  34.7032300  22.8009100  34.3727600
+  35.2483300  24.6692300  35.4977200  35.9352500  25.1971600  36.0095500
+  33.9326200  25.2670400  35.4773400  33.2112400  24.5697500  35.0892400
+  33.4894400  25.7089100  36.8878100  34.1626600  26.5151200  37.2529700
+  32.4463700  26.0956700  36.8476400  33.5530800  24.6248600  37.8142800
+  33.4000600  25.0126100  38.7074500  33.9263700  26.5109000  34.6270800
+  34.7392400  27.4104600  34.8260200  33.0011000  26.6221300  33.6627200
+  32.3408500  25.8821400  33.5015000  32.8274300  27.8397600  32.8853300
+  33.7217500  28.4440200  32.9135500  32.4698400  27.5539700  31.4002300
+  31.7401400  26.7181800  31.3691600  31.9636500  28.4443400  30.9611300
+  33.6627500  27.2220600  30.4695500  34.3257300  28.1192400  30.4359600
+  34.5068000  26.0286400  30.9393100  33.8472000  25.1534800  31.1147400
+  35.0383000  26.2634300  31.8842300  35.2609200  25.7609500  30.1697500
+  33.1636700  26.9605800  29.0403500  32.5808200  27.8266700  28.6620200
+  32.5057000  26.0652000  29.0212200  34.0174600  26.7833600  28.3521900
+  31.7221800  28.6586400  33.5255700  30.7803800  28.1078400  34.0886700
+  31.8136300  30.0001300  33.4750600  32.6167100  30.4579900  33.0900800
+  30.7293300  30.8670400  33.9106500  29.8257800  30.2830000  33.9604200
+  30.9496700  31.4623600  35.3046600  31.0343100  30.5949600  36.0022700
+  32.2723200  32.2518500  35.3731400  32.2397800  33.1179500  34.6766700
+  33.1304800  31.6051800  35.0958100  32.4413100  32.6389700  36.3979400
+  29.7410100  32.3059600  35.7752100  29.7379600  33.2845000  35.2442800
+  28.7993300  31.7813700  35.4912800  29.7171900  32.5346900  37.2897800
+  30.6104600  33.1034600  37.6194300  29.6880200  31.5593100  37.8186800
+  28.8066400  33.1117000  37.5673300  30.4645900  31.9129300  32.8435200
+  31.3908800  32.5093100  32.2922000  29.1851100  32.1211900  32.4777700
+  28.4228900  31.6465000  32.9248100  28.8240300  33.0267100  31.4102700
+  29.5011600  33.8708400  31.4081600  28.8684300  32.2942700  30.0543000
+  28.1427000  31.4527200  30.0409500  29.8800000  31.8739400  29.8851200
+  28.6339800  32.9835700  29.2151400  27.4305300  33.5852200  31.6214600
+  26.6178600  32.9947700  32.3294200  27.1390000  34.7409300  30.9903400
+  27.8128400  35.2039900  30.4248800  25.8333300  35.3619400  30.9872600
+  25.1436700  34.7659300  31.5653000  25.9093800  36.7761500  31.5963900
+  26.5830800  37.4270700  31.0005600  26.3023400  36.7178900  32.6360500
+  24.9036400  37.2416600  31.6406600  25.3164600  35.4042800  29.5533700
+  25.9604500  35.9635300  28.6691500  24.1705100  34.7491900  29.2975200
+  23.6640100  34.3278500  30.0581700  23.6435300  34.4446800  27.9792100
+  24.3279100  34.7653900  27.2045400  23.3598200  32.9162500  27.8681900
+  22.9140000  32.5745300  28.8288300  22.5879000  32.7343200  27.0858100
+  24.5556800  31.9959300  27.5226100  24.9229200  32.2857400  26.5091000
+  25.7373600  32.0842800  28.4949600  25.3920500  31.9143700  29.5377600
+  26.2191200  33.0811000  28.4342700  26.4981300  31.3162200  28.2420900
+  24.0762800  30.5378500  27.4638100  23.2180600  30.4382300  26.7656800
+  23.7362100  30.2103700  28.4696900  24.8949000  29.8662300  27.1316700
+  22.3131100  35.1558100  27.7624700  21.4449500  35.1387800  28.6311600
+  22.0989900  35.7811500  26.5856100  22.8508900  35.8903200  25.9337200
+  20.7946200  36.3004000  26.1910000  20.1893100  36.4861300  27.0704300
+  20.9648700  37.6228100  25.4086200  21.4534600  37.4432000  24.4275800
+  21.6022400  38.3215100  25.9819100  19.9890700  38.1264200  25.2389600
+  20.0375500  35.2983000  25.3214100  20.3075900  34.0966800  25.3322300
+  19.0872400  35.7839700  24.4899600  18.8281500  36.7457700  24.5262200
+  18.4637300  35.0189200  23.4141600  18.0314400  34.1299500  23.8510800
+  17.3451100  35.8148600  22.7388800  17.7600800  36.7768300  22.3558400
+  16.7037500  35.0497600  21.5621400  16.3263200  34.0589900  21.8909500
+  17.4226400  34.8957000  20.7287300  15.8457700  35.6289700  21.1583600
+  16.2594200  36.1271000  23.7896700  16.6635100  36.7127700  24.6393800
+  15.8206700  35.1880800  24.1870700  15.4434400  36.7226600  23.3264200
+  19.5317700  34.5589700  22.4208200  20.5552000  35.2205500  22.2417700
+  19.3654100  33.3435000  21.8533600  18.4556900  32.9331100  21.7964500
+  20.3473900  32.5577500  21.1215700  20.0111600  31.5336700  21.2160900
+  20.3192500  32.8839700  19.6076700  20.4606400  33.9697700  19.4404800
+  21.1075500  32.3228200  19.0673000  18.9867000  32.4721600  18.9903200
+  18.1103600  31.9462300  19.7287300  18.8489400  32.6595500  17.7567800
+  21.7466000  32.5169500  21.7395400  22.7747200  32.4519500  21.0661100
+  21.7922300  32.5123300  23.0890800  20.9356700  32.6539300  23.5821700
+  22.9691500  32.3514600  23.9155200  22.6159100  32.4320700  24.9324300
+  23.6236900  30.9518100  23.7504000  24.1582600  30.9353500  22.7733800
+  24.3704900  30.8146700  24.5613300  22.6329100  29.7663300  23.7774100
+  21.9517200  29.8823000  24.6514900  22.0074700  29.8102000  22.8570500
+  23.2848300  28.3767000  23.8521100  23.7470700  28.2252200  24.8545500
+  22.5272300  27.5796500  23.6823000  24.3739400  28.3368200  22.8214300
+  25.1324600  28.9805200  22.8795600  24.4047500  27.6005400  21.7023000
+  25.3995100  27.8263100  20.8492700  26.1676700  28.3574500  21.1987400
+  25.5995700  27.1207600  20.1370900  23.5568100  26.6189000  21.4463500
+  23.8833600  25.9719300  20.7191100  22.9454700  26.3151900  22.1524200
+  24.0306100  33.4339200  23.7476000  25.2184800  33.1698200  23.9254800
+  23.6456900  34.6759600  23.3951300  22.6808800  34.8620400  23.2027600
+  24.5877000  35.7440700  23.0735900  25.3363100  35.3210800  22.4234500
+  23.8949300  36.8480100  22.2812600  22.9938900  37.1944900  22.8370600
+  24.8219300  38.0487600  22.0318600  25.7549200  37.7147300  21.5298600
+  25.0877700  38.5699400  22.9738800  24.3125900  38.7825800  21.3699400
+  23.4509800  36.2672700  20.9229500  22.7441000  35.4211300  21.0485300
+  24.3282200  35.9078500  20.3445900  22.9349900  37.0485900  20.3244900
+  25.3346500  36.2891000  24.2961700  24.7333300  36.5433600  25.3399000
+  26.6838300  36.4314600  24.1888700  27.1146100  36.2075100  23.3121600
+  27.5821500  36.6925900  25.3169300  26.9919400  36.7112300  26.2246700
+  28.6310100  35.5886400  25.4927800  29.3679900  35.9044600  26.2701200
+  27.9081600  34.3408000  26.0390000  27.1911800  33.9518300  25.2866000
+  27.3382700  34.5959000  26.9578600  28.6332200  33.5411300  26.2856900
+  29.4020700  35.2855000  24.1855300  28.7101100  34.7779900  23.4775500
+  29.7263300  36.2395700  23.7134100  30.6327400  34.3940300  24.3840800
+  30.3396500  33.4184400  24.8261100  31.3639100  34.8915800  25.0546100
+  31.1195700  34.1973900  23.4039600  28.3234300  38.0314300  25.3246500
+  28.7707700  38.4629400  26.3861300  28.5137200  38.7383000  24.1869200
+  28.1612100  38.4309000  23.3006900  29.2136000  40.0290400  24.1727200
+  28.7470600  40.6303800  23.4060500  29.1598200  40.4941500  25.1467100
+  30.6725400  39.9115400  23.8069500  31.5506700  40.3777100  24.5329500
+  30.9496500  39.3078200  22.6354700  30.1350100  39.1480900  22.0479400
+  32.2162100  38.8804900  22.0506900  32.0401000  37.8569400  21.7527600
+  32.5119900  39.6637600  20.7424700  31.5777600  39.6464100  20.1331500
+  32.7045700  40.7301400  20.9737500  33.6384400  39.0583500  19.8732700
+  34.6045400  39.1248300  20.4160400  33.4054300  37.9761100  19.7451600
+  33.8254900  39.7982800  18.2192800  34.2074600  41.4974800  18.7307400
+  35.0528100  41.5211800  19.4491900  33.3245400  41.9745000  19.2083600
+  34.4836800  42.1164500  17.8510800  33.4376700  38.8088700  22.9633000
+  33.6867900  37.8096700  23.6330200  34.2554500  39.8781800  23.0118600
+  34.0445500  40.6707300  22.4510200  35.4790900  39.9178200  23.7863400
+  35.9860700  38.9682500  23.6828700  36.4204900  41.0311700  23.2452700
+  35.8483200  41.9750500  23.1161000  37.2105700  41.2460300  24.0002600
+  37.1029200  40.6537800  21.8986800  36.9494000  39.5737400  21.6919200
+  36.6472600  41.2305700  21.0689400  38.6065200  40.9078100  21.8820400
+  39.0498900  42.0525700  22.1634700  39.3820500  39.9498300  21.6041300
+  35.2638700  40.1199400  25.2826200  36.1780100  39.8955300  26.0724500
+  34.0682700  40.5587900  25.7129900  33.2698200  40.5460100  25.0980500
+  33.8369100  41.0759700  27.0468800  34.7138900  40.9258400  27.6645100
+  33.5091200  42.5907700  26.9551500  32.6611100  42.7650700  26.2611000
+  33.2555400  42.9968400  27.9572800  34.7400000  43.3396900  26.4675800
+  35.6756200  43.5722300  27.2340500  34.7554000  43.7467100  25.1783600
+  35.5810900  44.2026800  24.8573800  33.9918400  43.5237100  24.5799100
+  32.7103100  40.3388000  27.7621000  32.9136400  39.2643200  28.3242400
+  31.5152700  40.9580600  27.7863800  31.3502800  41.7779900  27.2438800
+  30.3299400  40.5199700  28.4734200  30.0981000  39.5090500  28.1677300
+  30.4773200  40.6294000  30.0078900  30.6966300  41.6767500  30.3044700
+  31.3139000  39.9823800  30.3474400  29.5517600  40.2968000  30.5236700
+  29.2183300  41.4408600  27.9887300  29.4762800  42.3739700  27.2256600
+  27.9667900  41.2058400  28.4230300  27.7859600  40.4423900  29.0319800
+  26.7972700  41.9467300  27.9859800  26.9649600  42.2364900  26.9589100
+  25.5668800  41.0108200  28.0536900  25.5039500  40.5859900  29.0796300
+  24.6236600  41.5690100  27.8697900  25.6429900  39.8545200  27.0392300
+  26.5859100  39.2923100  27.2050500  24.8228400  39.1316500  27.2429100
+  25.5507400  40.4061400  25.3086600  23.7834400  40.0495400  25.1448300
+  23.5945900  38.9647200  25.2924100  23.4125800  40.3191400  24.1328300
+  23.1867000  40.6087500  25.8956900  26.5438300  43.2208800  28.8067400
+  26.9898300  43.3150800  29.9508300  25.8607500  44.2468600  28.2818900
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+  26.1548300  23.3623100  39.5734200  24.5511200  25.6534700  39.3202700
+  25.2457400  26.3890900  38.8598000  23.5263600  26.0941300  39.2858500
+  24.9271900  25.4467700  40.7933800  24.7719100  26.3894600  41.3605400
+  25.9897500  25.1474600  40.8982600  24.2872900  24.6604600  41.2472400
+  24.1267100  23.4156900  36.2152700  23.3489200  22.5277500  36.5645500
+  24.9403100  23.2578300  35.1512500  25.5764300  23.9895100  34.9017200
+  25.0195800  22.0276600  34.3825600  24.2348100  21.3569500  34.6970500
+  24.8864200  22.2249400  32.8487400  25.7491300  22.7956400  32.4525700
+  24.9170100  21.2128200  32.3836500  23.5785700  22.9003500  32.3824900
+  22.7550200  22.5727000  33.0630700  23.6445400  24.4366900  32.4050000
+  24.4694800  24.7962100  31.7554200  23.8000400  24.8249600  33.4320200
+  22.6897500  24.8607100  32.0245200  23.2255700  22.4372800  30.9608100
+  23.1021100  21.3333400  30.9302600  24.0297700  22.7282700  30.2513000
+  22.2736500  22.9084700  30.6332800  26.3366000  21.3311400  34.6712500
+  27.3734000  21.9758800  34.8333400  26.3327700  19.9883500  34.7510000
+  25.4849700  19.4733900  34.5785000  27.5127000  19.1986000  35.0644700
+  28.3905300  19.8287100  35.0691100  27.4074900  18.5045800  36.4511800
+  26.5739700  17.7669300  36.4042500  28.3417700  17.9385100  36.6596600
+  27.1037700  19.4772100  37.6260100  26.8144500  20.4741100  37.2353900
+  26.2398200  19.0839900  38.2008400  28.2309200  19.7053500  38.6142900
+  29.4044100  19.9385900  38.2132200  27.9313400  19.8276000  39.8404500
+  27.7209600  18.1530800  33.9786100  26.7763500  17.6986300  33.3349500
+  28.9881800  17.7736500  33.7279500  29.7358500  18.1974700  34.2393700
+  29.3623700  16.7419400  32.7779500  28.7148600  16.7979500  31.9114600
+  30.8482000  16.9221000  32.3557200  30.9724200  17.9577100  31.9751100
+  31.4623500  16.8296600  33.2806300  31.3943700  15.9127300  31.3166500
+  32.4833400  15.7653000  31.4899600  30.9290900  14.9130200  31.4732800
+  31.1868200  16.2964800  29.8468000  31.4434200  15.4306500  29.1938800
+  30.1361300  16.6074700  29.6436800  32.1308500  17.4350200  29.5880800
+  32.3500400  18.0473100  30.3374300  32.5279200  17.8424000  28.3769300
+  32.2667200  17.1967400  27.2567000  31.7203500  16.3431900  27.3693700
+  31.4715200  17.5828300  26.7450200  33.2386000  18.9648100  28.2981400
+  33.5399100  19.3668100  29.1574900  33.5104600  19.2601800  27.3912800
+  29.2040200  15.3697700  33.4130200  29.6149300  15.1533900  34.5546700
+  28.6138300  14.4214000  32.6708100  28.3261100  14.5972900  31.7318100
+  28.3982700  13.0660700  33.1242300  29.0185700  12.8633000  33.9855900
+  26.9162500  12.8741100  33.5457300  26.7158600  11.7943800  33.7069200
+  26.7803800  13.3702800  34.5349400  25.8683200  13.4994300  32.5933200
+  25.4417200  14.3938900  33.0979900  26.3486200  13.8519300  31.6545600
+  24.7200100  12.5570400  32.2298700  24.2695200  12.1013700  33.1409600
+  23.9340100  13.1002300  31.6590200  25.3893700  11.5003100  31.4089900
+  26.3620800  11.3357800  31.6594500  25.2596300  11.4158700  30.0805900
+  24.1192500  11.6809500  29.4634800  23.3207600  11.7951500  30.0238800
+  24.0340400  11.3805100  28.4839500  26.3368700  11.0877300  29.3798200
+  27.1902200  11.1058200  29.9190100  26.3178900  11.3697800  28.4139600
+  28.8772200  12.0550400  32.0438500  28.0608000  11.2376200  31.5367200
+  30.0990400  12.0729300  31.7314300
diff -Nru test/chamber/md_engine/dhfr/mdout.dhfr_charmm.min.save test/chamber/md_engine/dhfr/mdout.dhfr_charmm.min.save
--- test/chamber/md_engine/dhfr/mdout.dhfr_charmm.min.save	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr/mdout.dhfr_charmm.min.save	2009-08-11 15:40:54.000000000 -0700
@@ -0,0 +1,369 @@
+
+          -------------------------------------------------------
+          Amber 10 SANDER                              2008
+          -------------------------------------------------------
+
+| PMEMD implementation of SANDER, Release 10
+
+| Run on 08/11/2009 at 15:38:22
+
+  [-O]verwriting output
+
+File Assignments:
+|   MDIN: mdin                                                                  
+|  MDOUT: mdout.dhfr_charmm.min                                                 
+| INPCRD: inpcrd                                                                
+|   PARM: prmtop                                                                
+| RESTRT: restrt                                                                
+|   REFC: refc                                                                  
+|  MDVEL: mdvel                                                                 
+|   MDEN: mden                                                                  
+|  MDCRD: mdcrd                                                                 
+| MDINFO: mdinfo                                                                
+|LOGFILE: logfile                                                               
+
+ 
+ Here is the input file:
+ 
+ short minimization                                                            
+ &cntrl                                                                        
+   ntx=1, irest=0,                                                             
+   imin=1,                                                                     
+   maxcyc=20,ncyc=10,ntb=0,                                                    
+   ntpr=1,igb=1,cut=9999.0                                                     
+ /                                                                             
+
+
+ 
+| Conditional Compilation Defines Used:
+| DIRFRC_COMTRANS
+| DIRFRC_EFS
+| DIRFRC_NOVEC
+| MPI
+| SLOW_NONBLOCKING_MPI
+| PUBFFT
+| FFTLOADBAL_2PROC
+| MKL
+ 
+| New format PARM file being parsed.
+| Version =    1.000 Date = 06/11/03 Time = 12:02:08
+| Force field information read from topology file: 
+|  CHARMM  31       *>>>>>>>>CHARMM22 All-Hydrogen Topology File for Proteins <<  
+|
+|CHARMM: CHARMM force field in use. 
+
+| Note: 1-4 EEL scale factors are being read from the topology file.
+|       SCEE value from cntrl namelist will be ignored.
+
+| Note: 1-4 VDW scale factors are being read from the topology file.
+|       SCNB value from cntrl namelist will be ignored.
+| Duplicated    0 dihedrals
+
+| Duplicated    0 dihedrals
+
+--------------------------------------------------------------------------------
+   1.  RESOURCE   USE: 
+--------------------------------------------------------------------------------
+
+ NATOM  =    2489 NTYPES =      33 NBONH =    1221 MBONA  =    1302
+ NTHETH =    2789 MTHETA =    1772 NPHIH =    4651 MPHIA  =    2349
+ NHPARM =       0 NPARM  =       0 NNB   =   13777 NRES   =     159
+ NBONA  =    1302 NTHETA =    1772 NPHIA =    2349 NUMBND =      66
+ NUMANG =     149 NPTRA  =     279 NATYP =      33 NPHB   =       0
+ IFBOX  =       0 NMXRS  =      25 IFCAP =       0 NEXTRA =       0
+ NCOPY  =       0
+
+ Implicit solvent radii are modified Bondi radii (mbondi)                                                   
+|CHARMM: Reticulating splines.
+--------------------------------------------------------------------------------
+   2.  CONTROL  DATA  FOR  THE  RUN
+--------------------------------------------------------------------------------
+
+* DHFR GAS PHASE MINIMIZATION                                                   
+
+General flags:
+     imin    =       1, nmropt  =       0
+
+Nature and format of input:
+     ntx     =       1, irest   =       0, ntrx    =       1
+
+Nature and format of output:
+     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
+     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
+     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
+
+Potential function:
+     ntf     =       1, ntb     =       0, igb     =       1, nsnb    =      25
+     ipol    =       0, gbsa    =       0, iesp    =       0
+     dielc   =   1.00000, cut     =9999.00000, intdiel =   1.00000
+     saltcon =   0.00000, offset  =   0.09000, gbalpha=    1.00000
+     gbbeta  =   0.00000, gbgamma =   0.00000, surften =   0.00500
+     rdt     =   0.00000, rgbmax  =  25.00000  extdiel =  78.50000
+     alpb  =        0
+     scnb    =   2.00000, scee    =   1.20000
+
+Frozen or restrained atoms:
+     ibelly  =       0, ntr     =       0
+
+Energy minimization:
+     maxcyc  =      20, ncyc    =      10, ntmin   =       1
+     dx0     =   0.01000, drms    =   0.00010
+
+| Intermolecular bonds treatment:
+|     no_intermolecular_bonds =       1
+
+| Energy averages sample interval:
+|     ene_avg_sampling =       1
+
+--------------------------------------------------------------------------------
+   3.  ATOMIC COORDINATES AND VELOCITIES
+--------------------------------------------------------------------------------
+
+inpcrd generated from psfprm utility:* DHFR GAS PHASE MINIMIZATION              
+ begin time read from input coords =     0.000 ps
+
+ 
+ Number of triangulated 3-point waters found:        0
+| Dynamic Memory, Types Used:
+| Reals               79710
+| Integers           295476
+
+| Running AMBER/MPI version on    4 nodes
+
+ 
+--------------------------------------------------------------------------------
+   4.  RESULTS
+--------------------------------------------------------------------------------
+
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      1      -5.2629E+03     1.9792E+00     1.8103E+01     OG1      1154
+
+ BOND    =      147.4716  ANGLE   =      439.9122  DIHED      =      754.0478
+ UB      =       31.8773  IMP     =       18.5859  CMAP       =        0.0000
+ VDWAALS =    -1009.1558  EEL     =   -10036.4148  EGB        =    -2483.6659
+ 1-4 VDW =      367.0926  1-4 EEL =     6507.3376  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      2      -5.2648E+03     1.7655E+00     1.5878E+01     OD2      1829
+
+ BOND    =      146.2108  ANGLE   =      439.3136  DIHED      =      753.9612
+ UB      =       31.8914  IMP     =       18.3115  CMAP       =        0.0000
+ VDWAALS =    -1009.3973  EEL     =   -10033.8934  EGB        =    -2485.6795
+ 1-4 VDW =      367.1468  1-4 EEL =     6507.2855  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      3      -5.2669E+03     1.5453E+00     1.4962E+01     OD2      1829
+
+ BOND    =      145.0054  ANGLE   =      438.6404  DIHED      =      753.8520
+ UB      =       31.9109  IMP     =       17.9708  CMAP       =        0.0000
+ VDWAALS =    -1009.7752  EEL     =   -10030.8379  EGB        =    -2488.0897
+ 1-4 VDW =      367.2089  1-4 EEL =     6507.2123  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      4      -5.2690E+03     1.3366E+00     1.3882E+01     OD2      1829
+
+ BOND    =      143.9487  ANGLE   =      437.8922  DIHED      =      753.7138
+ UB      =       31.9372  IMP     =       17.5518  CMAP       =        0.0000
+ VDWAALS =    -1010.3692  EEL     =   -10027.1647  EGB        =    -2490.9347
+ 1-4 VDW =      367.2760  1-4 EEL =     6507.1075  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      5      -5.2713E+03     1.1603E+00     1.2637E+01     OD2      1829
+
+ BOND    =      143.1296  ANGLE   =      437.0748  DIHED      =      753.5402
+ UB      =       31.9708  IMP     =       17.0508  CMAP       =        0.0000
+ VDWAALS =    -1011.2916  EEL     =   -10022.8327  EGB        =    -2494.1992
+ 1-4 VDW =      367.3397  1-4 EEL =     6506.9571  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      6      -5.2736E+03     1.0248E+00     1.1245E+01     OD2      1829
+
+ BOND    =      142.5830  ANGLE   =      436.2046  DIHED      =      753.3271
+ UB      =       32.0098  IMP     =       16.4864  CMAP       =        0.0000
+ VDWAALS =    -1012.6645  EEL     =   -10017.8829  EGB        =    -2497.7828
+ 1-4 VDW =      367.3828  1-4 EEL =     6506.7455  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      7      -5.2761E+03     9.1846E-01     9.9935E+00     OE2      2385
+
+ BOND    =      142.2510  ANGLE   =      435.3035  DIHED      =      753.0736
+ UB      =       32.0495  IMP     =       15.9050  CMAP       =        0.0000
+ VDWAALS =    -1014.5637  EEL     =   -10012.3765  EGB        =    -2501.5693
+ 1-4 VDW =      367.3812  1-4 EEL =     6506.4617  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      8      -5.2788E+03     8.2802E-01     9.4789E+00     OE2      2385
+
+ BOND    =      142.0194  ANGLE   =      434.3699  DIHED      =      752.7757
+ UB      =       32.0840  IMP     =       15.3624  CMAP       =        0.0000
+ VDWAALS =    -1016.9882  EEL     =   -10006.2235  EGB        =    -2505.5893
+ 1-4 VDW =      367.3115  1-4 EEL =     6506.1027  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      9      -5.2817E+03     7.4975E-01     8.9395E+00     OE2      2385
+
+ BOND    =      141.8154  ANGLE   =      433.3521  DIHED      =      752.4220
+ UB      =       32.1060  IMP     =       14.9005  CMAP       =        0.0000
+ VDWAALS =    -1019.8993  EEL     =    -9999.2304  EGB        =    -2509.9894
+ 1-4 VDW =      367.1556  1-4 EEL =     6505.6741  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     10      -5.2849E+03     6.8176E-01     8.3928E+00     OE2      2385
+
+ BOND    =      141.6646  ANGLE   =      432.1749  DIHED      =      751.9953
+ UB      =       32.1031  IMP     =       14.5374  CMAP       =        0.0000
+ VDWAALS =    -1023.2714  EEL     =    -9991.3372  EGB        =    -2514.8243
+ 1-4 VDW =      366.8983  1-4 EEL =     6505.1873  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     11      -5.2883E+03     6.2063E-01     7.8694E+00     OE2      2385
+
+ BOND    =      141.5859  ANGLE   =      430.8121  DIHED      =      751.4769
+ UB      =       32.0614  IMP     =       14.2637  CMAP       =        0.0000
+ VDWAALS =    -1027.0901  EEL     =    -9982.5180  EGB        =    -2520.1079
+ 1-4 VDW =      366.5258  1-4 EEL =     6504.6457  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     12      -5.2893E+03     6.0552E-01     7.7470E+00     OE2      2385
+
+ BOND    =      141.5854  ANGLE   =      430.4079  DIHED      =      751.3155
+ UB      =       32.0382  IMP     =       14.2077  CMAP       =        0.0000
+ VDWAALS =    -1028.1737  EEL     =    -9980.0481  EGB        =    -2521.5600
+ 1-4 VDW =      366.4018  1-4 EEL =     6504.4931  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     13      -5.2973E+03     4.9342E-01     6.6281E+00     OE2      2385
+
+ BOND    =      141.7019  ANGLE   =      427.1955  DIHED      =      749.8978
+ UB      =       31.9134  IMP     =       13.7352  CMAP       =        0.0000
+ VDWAALS =    -1037.8383  EEL     =    -9957.2488  EGB        =    -2535.0542
+ 1-4 VDW =      365.2932  1-4 EEL =     6503.0917  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     14      -5.3091E+03     6.7613E-01     5.7146E+00     CG        584
+
+ BOND    =      143.6884  ANGLE   =      423.4302  DIHED      =      746.1752
+ UB      =       32.6857  IMP     =       12.7578  CMAP       =        0.0000
+ VDWAALS =    -1065.6757  EEL     =    -9882.1189  EGB        =    -2580.6872
+ 1-4 VDW =      362.1034  1-4 EEL =     6498.5634  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     15      -5.2831E+03     5.0516E+00     7.5241E+01     NE1       450
+
+ BOND    =      174.3263  ANGLE   =      422.9641  DIHED      =      739.2284
+ UB      =       29.9179  IMP     =       14.7145  CMAP       =        0.0000
+ VDWAALS =    -1091.0774  EEL     =    -9809.6468  EGB        =    -2610.7178
+ 1-4 VDW =      356.2138  1-4 EEL =     6491.0255  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     16      -5.3152E+03     1.4583E+00     2.1740E+01     NE1       450
+
+ BOND    =      145.6059  ANGLE   =      419.5563  DIHED      =      743.6659
+ UB      =       31.0847  IMP     =       12.6605  CMAP       =        0.0000
+ VDWAALS =    -1074.4240  EEL     =    -9860.1006  EGB        =    -2589.6171
+ 1-4 VDW =      360.0825  1-4 EEL =     6496.2370  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     17      -5.3221E+03     8.6195E-01     8.9325E+00     CE2       452
+
+ BOND    =      145.7935  ANGLE   =      419.2141  DIHED      =      741.2369
+ UB      =       30.7421  IMP     =       13.0602  CMAP       =        0.0000
+ VDWAALS =    -1081.7508  EEL     =    -9845.8537  EGB        =    -2597.9958
+ 1-4 VDW =      358.7799  1-4 EEL =     6494.6378  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     18      -5.3222E+03     9.4948E-01     1.0676E+01     CE2       452
+
+ BOND    =      146.1900  ANGLE   =      419.3622  DIHED      =      740.9832
+ UB      =       30.7445  IMP     =       13.1414  CMAP       =        0.0000
+ VDWAALS =    -1082.5518  EEL     =    -9844.1933  EGB        =    -2598.9842
+ 1-4 VDW =      358.6413  1-4 EEL =     6494.4548  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     19      -5.3258E+03     8.9672E-01     8.5435E+00     NH1      2457
+
+ BOND    =      146.1553  ANGLE   =      420.0718  DIHED      =      739.7455
+ UB      =       30.7472  IMP     =       12.7448  CMAP       =        0.0000
+ VDWAALS =    -1086.1175  EEL     =    -9834.7870  EGB        =    -2607.2457
+ 1-4 VDW =      358.4801  1-4 EEL =     6494.3747  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     20      -5.3260E+03     1.1072E+00     1.1532E+01     NZ       1705
+
+ BOND    =      146.6937  ANGLE   =      420.4246  DIHED      =      739.4296
+ UB      =       30.7792  IMP     =       12.6504  CMAP       =        0.0000
+ VDWAALS =    -1087.0442  EEL     =    -9832.2548  EGB        =    -2609.4804
+ 1-4 VDW =      358.4437  1-4 EEL =     6494.3573  RESTRAINT  =        0.0000
+
+
+  Maximum number of minimization cycles reached.
+
+
+                    FINAL RESULTS
+
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     20      -5.3260E+03     1.1072E+00     1.1532E+01     NZ       1705
+
+ BOND    =      146.6937  ANGLE   =      420.4246  DIHED      =      739.4296
+ UB      =       30.7792  IMP     =       12.6504  CMAP       =        0.0000
+ VDWAALS =    -1087.0442  EEL     =    -9832.2548  EGB        =    -2609.4804
+ 1-4 VDW =      358.4437  1-4 EEL =     6494.3573  RESTRAINT  =        0.0000
+--------------------------------------------------------------------------------
+   5.  TIMINGS
+--------------------------------------------------------------------------------
+
+|  NonSetup CPU Time in Major Routines, Average for All Tasks:
+|
+|     Routine           Sec        %
+|     ------------------------------
+|     DataDistrib       0.01    0.31
+|     Nonbond           2.09   99.21
+|     Bond              0.00    0.01
+|     Angle             0.00    0.13
+|     Dihedral          0.01    0.27
+|     Shake             0.00    0.00
+|     Other             0.00    0.07
+|     ------------------------------
+|     Total             2.11
+
+|  Generalized Born CPU Time, Average for All Tasks:
+|
+|     Routine                 Sec        %
+|     ------------------------------------
+|     Radii Calc              0.45   21.39
+|     Diagonal Calc           0.85   40.34
+|     Off Diagonal Calc       0.78   37.21
+|     Radii Distrib           0.00    0.18
+|     ---------------------------------
+|     Total                   2.09   99.11
+
+|  Master Setup CPU time:            0.04 seconds
+|  Master NonSetup CPU time:         2.12 seconds
+|  Master Total CPU time:            2.16 seconds     0.00 hours
+
+|  Master Setup wall time:           0    seconds
+|  Master NonSetup wall time:        2    seconds
+|  Master Total wall time:           2    seconds     0.00 hours
diff -Nru test/chamber/md_engine/dhfr/mdout.dhfr_charmm.save test/chamber/md_engine/dhfr/mdout.dhfr_charmm.save
--- test/chamber/md_engine/dhfr/mdout.dhfr_charmm.save	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr/mdout.dhfr_charmm.save	2009-08-11 15:40:54.000000000 -0700
@@ -0,0 +1,666 @@
+
+          -------------------------------------------------------
+          Amber 10 SANDER                              2008
+          -------------------------------------------------------
+
+| PMEMD implementation of SANDER, Release 10
+
+| Run on 08/11/2009 at 15:39:28
+
+  [-O]verwriting output
+
+File Assignments:
+|   MDIN: mdin                                                                  
+|  MDOUT: mdout.dhfr_charmm                                                     
+| INPCRD: inpcrd                                                                
+|   PARM: prmtop                                                                
+| RESTRT: restrt                                                                
+|   REFC: refc                                                                  
+|  MDVEL: mdvel                                                                 
+|   MDEN: mden                                                                  
+|  MDCRD: mdcrd                                                                 
+| MDINFO: mdinfo                                                                
+|LOGFILE: logfile                                                               
+
+ 
+ Here is the input file:
+ 
+ short md                                                                      
+ &cntrl                                                                        
+   ntx=1, irest=0,                                                             
+   imin=0,nstlim=50,                                                           
+   dt=0.002,ntc=2,ntf=2,                                                       
+   ntt=1,tempi=300.0,temp0=300.0,                                              
+   ntpr=1,igb=1,cut=9999.0,ntwx=0,                                             
+   ntwr=0,ntwe=0,ntb=0,                                                        
+ /                                                                             
+
+
+ 
+| Conditional Compilation Defines Used:
+| DIRFRC_COMTRANS
+| DIRFRC_EFS
+| DIRFRC_NOVEC
+| MPI
+| SLOW_NONBLOCKING_MPI
+| PUBFFT
+| FFTLOADBAL_2PROC
+| MKL
+ 
+| New format PARM file being parsed.
+| Version =    1.000 Date = 06/11/03 Time = 12:02:08
+| Force field information read from topology file: 
+|  CHARMM  31       *>>>>>>>>CHARMM22 All-Hydrogen Topology File for Proteins <<  
+|
+|CHARMM: CHARMM force field in use. 
+
+| Note: 1-4 EEL scale factors are being read from the topology file.
+|       SCEE value from cntrl namelist will be ignored.
+
+| Note: 1-4 VDW scale factors are being read from the topology file.
+|       SCNB value from cntrl namelist will be ignored.
+| Duplicated    0 dihedrals
+
+| Duplicated    0 dihedrals
+
+--------------------------------------------------------------------------------
+   1.  RESOURCE   USE: 
+--------------------------------------------------------------------------------
+
+ NATOM  =    2489 NTYPES =      33 NBONH =    1221 MBONA  =    1302
+ NTHETH =    2789 MTHETA =    1772 NPHIH =    4651 MPHIA  =    2349
+ NHPARM =       0 NPARM  =       0 NNB   =   13777 NRES   =     159
+ NBONA  =    1302 NTHETA =    1772 NPHIA =    2349 NUMBND =      66
+ NUMANG =     149 NPTRA  =     279 NATYP =      33 NPHB   =       0
+ IFBOX  =       0 NMXRS  =      25 IFCAP =       0 NEXTRA =       0
+ NCOPY  =       0
+
+ Implicit solvent radii are modified Bondi radii (mbondi)                                                   
+|CHARMM: Reticulating splines.
+--------------------------------------------------------------------------------
+   2.  CONTROL  DATA  FOR  THE  RUN
+--------------------------------------------------------------------------------
+
+* DHFR GAS PHASE MINIMIZATION                                                   
+
+General flags:
+     imin    =       0, nmropt  =       0
+
+Nature and format of input:
+     ntx     =       1, irest   =       0, ntrx    =       1
+
+Nature and format of output:
+     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =       0
+     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
+     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
+
+Potential function:
+     ntf     =       2, ntb     =       0, igb     =       1, nsnb    =      25
+     ipol    =       0, gbsa    =       0, iesp    =       0
+     dielc   =   1.00000, cut     =9999.00000, intdiel =   1.00000
+     saltcon =   0.00000, offset  =   0.09000, gbalpha=    1.00000
+     gbbeta  =   0.00000, gbgamma =   0.00000, surften =   0.00500
+     rdt     =   0.00000, rgbmax  =  25.00000  extdiel =  78.50000
+     alpb  =        0
+     scnb    =   2.00000, scee    =   1.20000
+
+Frozen or restrained atoms:
+     ibelly  =       0, ntr     =       0
+
+Molecular dynamics:
+     nstlim  =        50, nscm    =      1000, nrespa  =         1
+     t       =   0.00000, dt      =   0.00200, vlimit  =  20.00000
+
+Berendsen (weak-coupling) temperature regulation:
+     temp0   = 300.00000, tempi   = 300.00000, tautp   =   1.00000
+
+SHAKE:
+     ntc     =       2, jfastw  =       0
+     tol     =   0.00001
+
+| Intermolecular bonds treatment:
+|     no_intermolecular_bonds =       1
+
+| Energy averages sample interval:
+|     ene_avg_sampling =       1
+
+--------------------------------------------------------------------------------
+   3.  ATOMIC COORDINATES AND VELOCITIES
+--------------------------------------------------------------------------------
+
+inpcrd generated from psfprm utility:* DHFR GAS PHASE MINIMIZATION              
+ begin time read from input coords =     0.000 ps
+
+ 
+ Number of triangulated 3-point waters found:        0
+| Dynamic Memory, Types Used:
+| Reals               87501
+| Integers           297345
+
+| Running AMBER/MPI version on    4 nodes
+
+ 
+--------------------------------------------------------------------------------
+   4.  RESULTS
+--------------------------------------------------------------------------------
+
+
+ NSTEP =        0   TIME(PS) =       0.000  TEMP(K) =   359.72  PRESS =     0.0
+ Etot   =     -3050.6670  EKtot   =      2230.2661  EPtot      =     -5280.9331
+ BOND   =       129.4500  ANGLE   =       439.9122  DIHED      =       754.0478
+ UB     =        31.8773  IMP     =        18.5859  CMAP       =         0.0000
+ 1-4 NB =       367.0926  1-4 EEL =      6507.3376  VDWAALS    =     -1009.1558
+ EELEC  =    -10036.4148  EGB     =     -2483.6659  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        1   TIME(PS) =       0.002  TEMP(K) =   317.05  PRESS =     0.0
+ Etot   =     -3315.2257  EKtot   =      1965.7075  EPtot      =     -5280.9331
+ BOND   =       129.4500  ANGLE   =       439.9122  DIHED      =       754.0478
+ UB     =        31.8773  IMP     =        18.5859  CMAP       =         0.0000
+ 1-4 NB =       367.0926  1-4 EEL =      6507.3376  VDWAALS    =     -1009.1558
+ EELEC  =    -10036.4148  EGB     =     -2483.6659  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        2   TIME(PS) =       0.004  TEMP(K) =   263.86  PRESS =     0.0
+ Etot   =     -3367.5476  EKtot   =      1635.9605  EPtot      =     -5003.5081
+ BOND   =       200.8036  ANGLE   =       575.7536  DIHED      =       762.1947
+ UB     =        52.0946  IMP     =        23.5701  CMAP       =         0.0000
+ 1-4 NB =       370.1688  1-4 EEL =      6492.0761  VDWAALS    =     -1003.7826
+ EELEC  =     -9976.7636  EGB     =     -2499.6233  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        3   TIME(PS) =       0.006  TEMP(K) =   183.85  PRESS =     0.0
+ Etot   =     -3339.5334  EKtot   =      1139.8767  EPtot      =     -4479.4101
+ BOND   =       339.0689  ANGLE   =       857.9913  DIHED      =       784.6554
+ UB     =        94.9355  IMP     =        38.2584  CMAP       =         0.0000
+ 1-4 NB =       379.4230  1-4 EEL =      6478.9772  VDWAALS    =      -994.9839
+ EELEC  =     -9942.8230  EGB     =     -2514.9129  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        4   TIME(PS) =       0.008  TEMP(K) =   130.09  PRESS =     0.0
+ Etot   =     -3324.3020  EKtot   =       806.5450  EPtot      =     -4130.8470
+ BOND   =       418.0822  ANGLE   =      1029.3978  DIHED      =       809.0865
+ UB     =       129.5506  IMP     =        55.5731  CMAP       =         0.0000
+ 1-4 NB =       387.0589  1-4 EEL =      6468.7707  VDWAALS    =      -987.7626
+ EELEC  =     -9907.7109  EGB     =     -2532.8933  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        5   TIME(PS) =       0.010  TEMP(K) =   135.15  PRESS =     0.0
+ Etot   =     -3335.2207  EKtot   =       837.9170  EPtot      =     -4173.1377
+ BOND   =       391.6480  ANGLE   =       971.8147  DIHED      =       824.9302
+ UB     =       134.2907  IMP     =        67.8040  CMAP       =         0.0000
+ 1-4 NB =       387.9357  1-4 EEL =      6462.5413  VDWAALS    =      -985.7140
+ EELEC  =     -9878.4151  EGB     =     -2549.9731  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        6   TIME(PS) =       0.012  TEMP(K) =   172.05  PRESS =     0.0
+ Etot   =     -3354.4864  EKtot   =      1066.7191  EPtot      =     -4421.2055
+ BOND   =       326.1613  ANGLE   =       803.1092  DIHED      =       829.0515
+ UB     =       113.4500  IMP     =        70.5041  CMAP       =         0.0000
+ 1-4 NB =       384.7515  1-4 EEL =      6460.2319  VDWAALS    =      -987.2634
+ EELEC  =     -9857.1358  EGB     =     -2564.0660  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        7   TIME(PS) =       0.014  TEMP(K) =   192.92  PRESS =     0.0
+ Etot   =     -3359.4338  EKtot   =      1196.1324  EPtot      =     -4555.5662
+ BOND   =       302.8468  ANGLE   =       724.2854  DIHED      =       824.8224
+ UB     =        89.3732  IMP     =        64.0066  CMAP       =         0.0000
+ 1-4 NB =       383.6923  1-4 EEL =      6461.2506  VDWAALS    =      -988.2099
+ EELEC  =     -9843.3935  EGB     =     -2574.2401  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        8   TIME(PS) =       0.016  TEMP(K) =   181.43  PRESS =     0.0
+ Etot   =     -3347.0650  EKtot   =      1124.8842  EPtot      =     -4471.9493
+ BOND   =       323.9142  ANGLE   =       804.3104  DIHED      =       817.4095
+ UB     =        80.7663  IMP     =        52.3004  CMAP       =         0.0000
+ 1-4 NB =       387.4489  1-4 EEL =      6464.8579  VDWAALS    =      -986.4010
+ EELEC  =     -9836.3328  EGB     =     -2580.2231  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        9   TIME(PS) =       0.018  TEMP(K) =   160.47  PRESS =     0.0
+ Etot   =     -3333.6707  EKtot   =       994.9456  EPtot      =     -4328.6163
+ BOND   =       334.2814  ANGLE   =       934.7012  DIHED      =       810.5367
+ UB     =        88.5248  IMP     =        40.6217  CMAP       =         0.0000
+ 1-4 NB =       393.3738  1-4 EEL =      6470.0495  VDWAALS    =      -983.4473
+ EELEC  =     -9834.5526  EGB     =     -2582.7056  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   156.61  PRESS =     0.0
+ Etot   =     -3332.7228  EKtot   =       970.9998  EPtot      =     -4303.7227
+ BOND   =       310.2285  ANGLE   =       974.7345  DIHED      =       806.4401
+ UB     =       100.1107  IMP     =        33.1957  CMAP       =         0.0000
+ 1-4 NB =       396.9626  1-4 EEL =      6475.5319  VDWAALS    =      -982.2668
+ EELEC  =     -9835.0754  EGB     =     -2583.5843  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       11   TIME(PS) =       0.022  TEMP(K) =   169.45  PRESS =     0.0
+ Etot   =     -3340.5724  EKtot   =      1050.5899  EPtot      =     -4391.1624
+ BOND   =       288.3398  ANGLE   =       903.8536  DIHED      =       806.5291
+ UB     =       104.4375  IMP     =        31.9241  CMAP       =         0.0000
+ 1-4 NB =       396.4906  1-4 EEL =      6480.1975  VDWAALS    =      -983.6824
+ EELEC  =     -9833.9219  EGB     =     -2585.3303  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       12   TIME(PS) =       0.024  TEMP(K) =   178.44  PRESS =     0.0
+ Etot   =     -3344.5365  EKtot   =      1106.3332  EPtot      =     -4450.8696
+ BOND   =       305.5673  ANGLE   =       821.5418  DIHED      =       811.0270
+ UB     =       101.3145  IMP     =        36.1241  CMAP       =         0.0000
+ 1-4 NB =       393.9669  1-4 EEL =      6483.6495  VDWAALS    =      -986.1069
+ EELEC  =     -9828.2387  EGB     =     -2589.7150  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       13   TIME(PS) =       0.026  TEMP(K) =   170.94  PRESS =     0.0
+ Etot   =     -3339.0418  EKtot   =      1059.8638  EPtot      =     -4398.9056
+ BOND   =       344.0888  ANGLE   =       821.9218  DIHED      =       818.1594
+ UB     =        98.0918  IMP     =        43.1610  CMAP       =         0.0000
+ 1-4 NB =       392.2994  1-4 EEL =      6486.1533  VDWAALS    =      -987.9146
+ EELEC  =     -9818.0233  EGB     =     -2596.8432  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       14   TIME(PS) =       0.028  TEMP(K) =   155.17  PRESS =     0.0
+ Etot   =     -3330.2358  EKtot   =       962.0513  EPtot      =     -4292.2871
+ BOND   =       357.2679  ANGLE   =       896.5236  DIHED      =       824.2255
+ UB     =        99.7432  IMP     =        49.7929  CMAP       =         0.0000
+ 1-4 NB =       392.5247  1-4 EEL =      6487.9262  VDWAALS    =      -989.3826
+ EELEC  =     -9805.5252  EGB     =     -2605.3833  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       15   TIME(PS) =       0.030  TEMP(K) =   147.19  PRESS =     0.0
+ Etot   =     -3326.2417  EKtot   =       912.5653  EPtot      =     -4238.8070
+ BOND   =       333.7458  ANGLE   =       961.0763  DIHED      =       825.6074
+ UB     =       103.6069  IMP     =        53.6722  CMAP       =         0.0000
+ 1-4 NB =       393.6322  1-4 EEL =      6488.5126  VDWAALS    =      -992.0636
+ EELEC  =     -9792.8566  EGB     =     -2613.7403  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       16   TIME(PS) =       0.032  TEMP(K) =   152.75  PRESS =     0.0
+ Etot   =     -3327.8707  EKtot   =       947.0610  EPtot      =     -4274.9317
+ BOND   =       308.2196  ANGLE   =       954.5565  DIHED      =       821.6294
+ UB     =       103.3967  IMP     =        54.2012  CMAP       =         0.0000
+ 1-4 NB =       394.2300  1-4 EEL =      6487.0832  VDWAALS    =      -996.6538
+ EELEC  =     -9780.5670  EGB     =     -2621.0276  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       17   TIME(PS) =       0.034  TEMP(K) =   164.50  PRESS =     0.0
+ Etot   =     -3330.3514  EKtot   =      1019.9251  EPtot      =     -4350.2765
+ BOND   =       309.9306  ANGLE   =       895.3293  DIHED      =       815.4263
+ UB     =        97.0076  IMP     =        52.3835  CMAP       =         0.0000
+ 1-4 NB =       393.7962  1-4 EEL =      6483.3368  VDWAALS    =     -1002.0895
+ EELEC  =     -9768.3833  EGB     =     -2627.0142  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       18   TIME(PS) =       0.036  TEMP(K) =   172.37  PRESS =     0.0
+ Etot   =     -3330.2611  EKtot   =      1068.7226  EPtot      =     -4398.9837
+ BOND   =       326.3621  ANGLE   =       847.8992  DIHED      =       811.6442
+ UB     =        89.3376  IMP     =        49.9610  CMAP       =         0.0000
+ 1-4 NB =       392.6732  1-4 EEL =      6477.9647  VDWAALS    =     -1006.7563
+ EELEC  =     -9756.3986  EGB     =     -2631.6707  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       19   TIME(PS) =       0.038  TEMP(K) =   172.12  PRESS =     0.0
+ Etot   =     -3327.7124  EKtot   =      1067.1787  EPtot      =     -4394.8911
+ BOND   =       329.8198  ANGLE   =       852.8265  DIHED      =       812.8974
+ UB     =        87.3420  IMP     =        48.3697  CMAP       =         0.0000
+ 1-4 NB =       391.7468  1-4 EEL =      6472.1735  VDWAALS    =     -1010.0154
+ EELEC  =     -9744.8470  EGB     =     -2635.2044  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       20   TIME(PS) =       0.040  TEMP(K) =   165.88  PRESS =     0.0
+ Etot   =     -3323.8563  EKtot   =      1028.4365  EPtot      =     -4352.2928
+ BOND   =       321.0046  ANGLE   =       893.5457  DIHED      =       817.8590
+ UB     =        92.8133  IMP     =        48.0242  CMAP       =         0.0000
+ 1-4 NB =       391.8014  1-4 EEL =      6466.8616  VDWAALS    =     -1012.7366
+ EELEC  =     -9733.1212  EGB     =     -2638.3449  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       21   TIME(PS) =       0.042  TEMP(K) =   159.26  PRESS =     0.0
+ Etot   =     -3319.7304  EKtot   =       987.4438  EPtot      =     -4307.1742
+ BOND   =       324.2528  ANGLE   =       920.8134  DIHED      =       822.4900
+ UB     =       100.5140  IMP     =        48.2830  CMAP       =         0.0000
+ 1-4 NB =       392.5739  1-4 EEL =      6462.4548  VDWAALS    =     -1016.4098
+ EELEC  =     -9719.9061  EGB     =     -2642.2403  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       22   TIME(PS) =       0.044  TEMP(K) =   158.27  PRESS =     0.0
+ Etot   =     -3317.0911  EKtot   =       981.3013  EPtot      =     -4298.3924
+ BOND   =       345.8195  ANGLE   =       902.1356  DIHED      =       823.3253
+ UB     =       103.4857  IMP     =        48.0609  CMAP       =         0.0000
+ 1-4 NB =       393.1244  1-4 EEL =      6459.4972  VDWAALS    =     -1021.4135
+ EELEC  =     -9704.6049  EGB     =     -2647.8225  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       23   TIME(PS) =       0.046  TEMP(K) =   164.79  PRESS =     0.0
+ Etot   =     -3317.6338  EKtot   =      1021.6801  EPtot      =     -4339.3139
+ BOND   =       360.9346  ANGLE   =       851.5117  DIHED      =       819.9754
+ UB     =        99.8088  IMP     =        46.6748  CMAP       =         0.0000
+ 1-4 NB =       393.0957  1-4 EEL =      6458.9810  VDWAALS    =     -1026.8341
+ EELEC  =     -9688.2231  EGB     =     -2655.2387  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       24   TIME(PS) =       0.048  TEMP(K) =   173.34  PRESS =     0.0
+ Etot   =     -3319.9725  EKtot   =      1074.7176  EPtot      =     -4394.6901
+ BOND   =       349.2911  ANGLE   =       816.2497  DIHED      =       815.0247
+ UB     =        93.8612  IMP     =        44.4208  CMAP       =         0.0000
+ 1-4 NB =       392.7556  1-4 EEL =      6461.8693  VDWAALS    =     -1031.6411
+ EELEC  =     -9672.5784  EGB     =     -2663.9431  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       25   TIME(PS) =       0.050  TEMP(K) =   175.04  PRESS =     0.0
+ Etot   =     -3319.6237  EKtot   =      1085.2820  EPtot      =     -4404.9057
+ BOND   =       325.5381  ANGLE   =       831.2226  DIHED      =       811.8523
+ UB     =        91.3083  IMP     =        42.4787  CMAP       =         0.0000
+ 1-4 NB =       392.1405  1-4 EEL =      6468.3510  VDWAALS    =     -1035.6081
+ EELEC  =     -9658.9010  EGB     =     -2673.2879  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       26   TIME(PS) =       0.052  TEMP(K) =   167.46  PRESS =     0.0
+ Etot   =     -3314.3875  EKtot   =      1038.2662  EPtot      =     -4352.6536
+ BOND   =       319.5772  ANGLE   =       881.2693  DIHED      =       812.2570
+ UB     =        93.4487  IMP     =        42.1258  CMAP       =         0.0000
+ 1-4 NB =       390.8073  1-4 EEL =      6477.6028  VDWAALS    =     -1039.4063
+ EELEC  =     -9647.4819  EGB     =     -2682.8536  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       27   TIME(PS) =       0.054  TEMP(K) =   158.90  PRESS =     0.0
+ Etot   =     -3308.1041  EKtot   =       985.1968  EPtot      =     -4293.3009
+ BOND   =       335.3616  ANGLE   =       913.1779  DIHED      =       815.6177
+ UB     =        96.6152  IMP     =        43.8539  CMAP       =         0.0000
+ 1-4 NB =       388.3834  1-4 EEL =      6488.0927  VDWAALS    =     -1043.8737
+ EELEC  =     -9638.2525  EGB     =     -2692.2770  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       28   TIME(PS) =       0.056  TEMP(K) =   159.60  PRESS =     0.0
+ Etot   =     -3306.5616  EKtot   =       989.5417  EPtot      =     -4296.1033
+ BOND   =       347.2032  ANGLE   =       891.2600  DIHED      =       819.9487
+ UB     =        96.7236  IMP     =        47.0352  CMAP       =         0.0000
+ 1-4 NB =       384.9734  1-4 EEL =      6497.9961  VDWAALS    =     -1049.0610
+ EELEC  =     -9631.0861  EGB     =     -2701.0963  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       29   TIME(PS) =       0.058  TEMP(K) =   169.09  PRESS =     0.0
+ Etot   =     -3310.0328  EKtot   =      1048.3749  EPtot      =     -4358.4077
+ BOND   =       337.5124  ANGLE   =       838.0778  DIHED      =       823.5329
+ UB     =        93.7624  IMP     =        50.2428  CMAP       =         0.0000
+ 1-4 NB =       381.3146  1-4 EEL =      6505.6193  VDWAALS    =     -1053.9304
+ EELEC  =     -9625.5372  EGB     =     -2709.0023  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       30   TIME(PS) =       0.060  TEMP(K) =   175.98  PRESS =     0.0
+ Etot   =     -3312.3536  EKtot   =      1091.0851  EPtot      =     -4403.4387
+ BOND   =       321.1077  ANGLE   =       811.9857  DIHED      =       825.4920
+ UB     =        91.4720  IMP     =        51.9232  CMAP       =         0.0000
+ 1-4 NB =       378.7335  1-4 EEL =      6509.7544  VDWAALS    =     -1057.2050
+ EELEC  =     -9620.5436  EGB     =     -2716.1586  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       31   TIME(PS) =       0.062  TEMP(K) =   171.70  PRESS =     0.0
+ Etot   =     -3308.4600  EKtot   =      1064.5351  EPtot      =     -4372.9951
+ BOND   =       322.6268  ANGLE   =       843.2578  DIHED      =       825.2954
+ UB     =        92.9250  IMP     =        51.0835  CMAP       =         0.0000
+ 1-4 NB =       378.2741  1-4 EEL =      6509.9054  VDWAALS    =     -1058.7329
+ EELEC  =     -9614.5964  EGB     =     -2723.0337  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       32   TIME(PS) =       0.064  TEMP(K) =   161.44  PRESS =     0.0
+ Etot   =     -3300.9371  EKtot   =      1000.9513  EPtot      =     -4301.8884
+ BOND   =       341.4857  ANGLE   =       899.1062  DIHED      =       822.6564
+ UB     =        97.1199  IMP     =        47.7836  CMAP       =         0.0000
+ 1-4 NB =       379.6859  1-4 EEL =      6506.4120  VDWAALS    =     -1059.6904
+ EELEC  =     -9606.6087  EGB     =     -2729.8390  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       33   TIME(PS) =       0.066  TEMP(K) =   158.26  PRESS =     0.0
+ Etot   =     -3297.0336  EKtot   =       981.1905  EPtot      =     -4278.2241
+ BOND   =       354.3920  ANGLE   =       917.7320  DIHED      =       818.2612
+ UB     =       100.3179  IMP     =        43.2528  CMAP       =         0.0000
+ 1-4 NB =       381.7104  1-4 EEL =      6500.4237  VDWAALS    =     -1061.3746
+ EELEC  =     -9596.7715  EGB     =     -2736.1681  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       34   TIME(PS) =       0.068  TEMP(K) =   166.99  PRESS =     0.0
+ Etot   =     -3299.7183  EKtot   =      1035.3309  EPtot      =     -4335.0493
+ BOND   =       349.1329  ANGLE   =       876.2899  DIHED      =       814.1755
+ UB     =       100.4096  IMP     =        39.4567  CMAP       =         0.0000
+ 1-4 NB =       383.5362  1-4 EEL =      6493.7617  VDWAALS    =     -1064.0149
+ EELEC  =     -9586.5016  EGB     =     -2741.2952  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       35   TIME(PS) =       0.070  TEMP(K) =   177.91  PRESS =     0.0
+ Etot   =     -3303.9479  EKtot   =      1103.0353  EPtot      =     -4406.9832
+ BOND   =       339.7784  ANGLE   =       818.0765  DIHED      =       812.9743
+ UB     =        99.1539  IMP     =        38.1945  CMAP       =         0.0000
+ 1-4 NB =       385.4357  1-4 EEL =      6488.6422  VDWAALS    =     -1066.7817
+ EELEC  =     -9577.5896  EGB     =     -2744.8673  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       36   TIME(PS) =       0.072  TEMP(K) =   178.13  PRESS =     0.0
+ Etot   =     -3302.7057  EKtot   =      1104.4270  EPtot      =     -4407.1327
+ BOND   =       343.5871  ANGLE   =       805.9451  DIHED      =       815.9721
+ UB     =        99.7080  IMP     =        40.2346  CMAP       =         0.0000
+ 1-4 NB =       387.8216  1-4 EEL =      6487.1681  VDWAALS    =     -1068.8484
+ EELEC  =     -9571.4173  EGB     =     -2747.3038  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       37   TIME(PS) =       0.074  TEMP(K) =   167.09  PRESS =     0.0
+ Etot   =     -3295.5286  EKtot   =      1035.9882  EPtot      =     -4331.5168
+ BOND   =       355.4078  ANGLE   =       851.2845  DIHED      =       822.0711
+ UB     =       102.5302  IMP     =        44.9842  CMAP       =         0.0000
+ 1-4 NB =       390.2101  1-4 EEL =      6490.6675  VDWAALS    =     -1070.4963
+ EELEC  =     -9568.6678  EGB     =     -2749.5083  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       38   TIME(PS) =       0.076  TEMP(K) =   157.29  PRESS =     0.0
+ Etot   =     -3289.0163  EKtot   =       975.2100  EPtot      =     -4264.2263
+ BOND   =       356.1050  ANGLE   =       899.8348  DIHED      =       828.5128
+ UB     =       104.6239  IMP     =        50.7919  CMAP       =         0.0000
+ 1-4 NB =       391.2727  1-4 EEL =      6499.0987  VDWAALS    =     -1073.0374
+ EELEC  =     -9569.1702  EGB     =     -2752.2587  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       39   TIME(PS) =       0.078  TEMP(K) =   159.66  PRESS =     0.0
+ Etot   =     -3288.6635  EKtot   =       989.8965  EPtot      =     -4278.5600
+ BOND   =       340.8204  ANGLE   =       892.9213  DIHED      =       832.9383
+ UB     =       102.9379  IMP     =        55.6718  CMAP       =         0.0000
+ 1-4 NB =       390.1552  1-4 EEL =      6510.9512  VDWAALS    =     -1077.2562
+ EELEC  =     -9571.8457  EGB     =     -2755.8543  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       40   TIME(PS) =       0.080  TEMP(K) =   171.34  PRESS =     0.0
+ Etot   =     -3292.5999  EKtot   =      1062.3004  EPtot      =     -4354.9003
+ BOND   =       326.0642  ANGLE   =       834.2387  DIHED      =       834.8194
+ UB     =        97.9014  IMP     =        58.0538  CMAP       =         0.0000
+ 1-4 NB =       387.6377  1-4 EEL =      6523.7987  VDWAALS    =     -1082.2444
+ EELEC  =     -9574.8480  EGB     =     -2760.3218  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       41   TIME(PS) =       0.082  TEMP(K) =   179.79  PRESS =     0.0
+ Etot   =     -3294.4473  EKtot   =      1114.7005  EPtot      =     -4409.1478
+ BOND   =       327.0084  ANGLE   =       785.7568  DIHED      =       835.1624
+ UB     =        93.1538  IMP     =        57.2393  CMAP       =         0.0000
+ 1-4 NB =       385.3621  1-4 EEL =      6535.0525  VDWAALS    =     -1086.4267
+ EELEC  =     -9575.7592  EGB     =     -2765.6972  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       42   TIME(PS) =       0.084  TEMP(K) =   177.13  PRESS =     0.0
+ Etot   =     -3290.8990  EKtot   =      1098.2057  EPtot      =     -4389.1047
+ BOND   =       338.1785  ANGLE   =       798.9680  DIHED      =       835.0474
+ UB     =        91.9426  IMP     =        53.5538  CMAP       =         0.0000
+ 1-4 NB =       384.1773  1-4 EEL =      6542.5147  VDWAALS    =     -1089.2610
+ EELEC  =     -9572.1606  EGB     =     -2772.0655  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       43   TIME(PS) =       0.086  TEMP(K) =   167.71  PRESS =     0.0
+ Etot   =     -3284.7290  EKtot   =      1039.8349  EPtot      =     -4324.5639
+ BOND   =       343.5605  ANGLE   =       859.8563  DIHED      =       834.5424
+ UB     =        94.0996  IMP     =        48.2757  CMAP       =         0.0000
+ 1-4 NB =       383.6427  1-4 EEL =      6544.7889  VDWAALS    =     -1091.4207
+ EELEC  =     -9562.8853  EGB     =     -2779.0238  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       44   TIME(PS) =       0.088  TEMP(K) =   162.00  PRESS =     0.0
+ Etot   =     -3280.9240  EKtot   =      1004.3802  EPtot      =     -4285.3042
+ BOND   =       339.3161  ANGLE   =       906.1847  DIHED      =       833.0409
+ UB     =        96.5408  IMP     =        43.2266  CMAP       =         0.0000
+ 1-4 NB =       382.9714  1-4 EEL =      6541.5787  VDWAALS    =     -1093.6279
+ EELEC  =     -9548.9475  EGB     =     -2785.5880  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       45   TIME(PS) =       0.090  TEMP(K) =   165.17  PRESS =     0.0
+ Etot   =     -3281.2741  EKtot   =      1024.0776  EPtot      =     -4305.3517
+ BOND   =       336.1921  ANGLE   =       894.8224  DIHED      =       830.4327
+ UB     =        96.5327  IMP     =        40.0450  CMAP       =         0.0000
+ 1-4 NB =       382.2144  1-4 EEL =      6533.8080  VDWAALS    =     -1095.7351
+ EELEC  =     -9532.9202  EGB     =     -2790.7438  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       46   TIME(PS) =       0.092  TEMP(K) =   172.87  PRESS =     0.0
+ Etot   =     -3283.2634  EKtot   =      1071.7706  EPtot      =     -4355.0340
+ BOND   =       340.7272  ANGLE   =       845.6735  DIHED      =       827.6258
+ UB     =        94.3084  IMP     =        39.6089  CMAP       =         0.0000
+ 1-4 NB =       382.1693  1-4 EEL =      6523.3723  VDWAALS    =     -1097.0268
+ EELEC  =     -9517.3137  EGB     =     -2794.1789  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       47   TIME(PS) =       0.094  TEMP(K) =   176.83  PRESS =     0.0
+ Etot   =     -3283.2018  EKtot   =      1096.3621  EPtot      =     -4379.5639
+ BOND   =       345.1963  ANGLE   =       816.9428  DIHED      =       825.7977
+ UB     =        92.4200  IMP     =        41.9168  CMAP       =         0.0000
+ 1-4 NB =       383.1057  1-4 EEL =      6512.6260  VDWAALS    =     -1097.3144
+ EELEC  =     -9503.6974  EGB     =     -2796.5574  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       48   TIME(PS) =       0.096  TEMP(K) =   173.57  PRESS =     0.0
+ Etot   =     -3279.7969  EKtot   =      1076.1122  EPtot      =     -4355.9090
+ BOND   =       340.4015  ANGLE   =       841.0045  DIHED      =       825.2375
+ UB     =        92.7432  IMP     =        46.1609  CMAP       =         0.0000
+ 1-4 NB =       384.1562  1-4 EEL =      6503.7445  VDWAALS    =     -1097.3881
+ EELEC  =     -9492.9061  EGB     =     -2799.0632  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       49   TIME(PS) =       0.098  TEMP(K) =   167.28  PRESS =     0.0
+ Etot   =     -3275.0444  EKtot   =      1037.1142  EPtot      =     -4312.1586
+ BOND   =       330.0153  ANGLE   =       891.1854  DIHED      =       825.1459
+ UB     =        94.5681  IMP     =        50.8460  CMAP       =         0.0000
+ 1-4 NB =       384.0810  1-4 EEL =      6498.1201  VDWAALS    =     -1098.1694
+ EELEC  =     -9485.2830  EGB     =     -2802.6679  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =   165.22  PRESS =     0.0
+ Etot   =     -3272.1407  EKtot   =      1024.3879  EPtot      =     -4296.5285
+ BOND   =       324.7541  ANGLE   =       913.8332  DIHED      =       824.5746
+ UB     =        95.8162  IMP     =        54.1970  CMAP       =         0.0000
+ 1-4 NB =       382.4164  1-4 EEL =      6495.9256  VDWAALS    =     -1099.8473
+ EELEC  =     -9480.2647  EGB     =     -2807.9337  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+      A V E R A G E S   O V E R      50 S T E P S
+
+
+ NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =   171.63  PRESS =     0.0
+ Etot   =     -3313.5942  EKtot   =      1064.1023  EPtot      =     -4377.6965
+ BOND   =       329.2436  ANGLE   =       856.3141  DIHED      =       818.0396
+ UB     =        95.8564  IMP     =        46.8342  CMAP       =         0.0000
+ 1-4 NB =       386.9802  1-4 EEL =      6491.7613  VDWAALS    =     -1037.6093
+ EELEC  =     -9690.5554  EGB     =     -2674.5610  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+      R M S  F L U C T U A T I O N S
+
+
+ NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =    27.19  PRESS =     0.0
+ Etot   =        23.1434  EKtot   =       168.5607  EPtot      =       174.3290
+ BOND   =        39.9844  ANGLE   =        91.3138  DIHED      =        15.2872
+ UB     =        14.2087  IMP     =         9.4121  CMAP       =         0.0000
+ 1-4 NB =         6.2397  1-4 EEL =        23.3027  VDWAALS    =        41.1173
+ EELEC  =       139.9399  EGB     =        89.9692  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+--------------------------------------------------------------------------------
+   5.  TIMINGS
+--------------------------------------------------------------------------------
+
+|  NonSetup CPU Time in Major Routines, Average for All Tasks:
+|
+|     Routine           Sec        %
+|     ------------------------------
+|     DataDistrib       0.01    0.12
+|     Nonbond           5.44   99.08
+|     Bond              0.00    0.00
+|     Angle             0.01    0.13
+|     Dihedral          0.02    0.44
+|     Shake             0.00    0.01
+|     RunMD             0.01    0.20
+|     Other             0.00    0.01
+|     ------------------------------
+|     Total             5.49
+
+|  Generalized Born CPU Time, Average for All Tasks:
+|
+|     Routine                 Sec        %
+|     ------------------------------------
+|     Radii Calc              1.15   21.01
+|     Diagonal Calc           2.21   40.24
+|     Off Diagonal Calc       2.06   37.58
+|     Radii Distrib           0.01    0.21
+|     ---------------------------------
+|     Total                   5.44   99.05
+
+|  Master Setup CPU time:            0.04 seconds
+|  Master NonSetup CPU time:         5.50 seconds
+|  Master Total CPU time:            5.54 seconds     0.00 hours
+
+|  Master Setup wall time:           0    seconds
+|  Master NonSetup wall time:        6    seconds
+|  Master Total wall time:           6    seconds     0.00 hours
diff -Nru test/chamber/md_engine/dhfr/prmtop test/chamber/md_engine/dhfr/prmtop
--- test/chamber/md_engine/dhfr/prmtop	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr/prmtop	2009-10-08 17:18:27.000000000 -0700
@@ -0,0 +1,12791 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 06/11/03  12:02:08
+%FLAG CTITLE
+%FORMAT(a80)
+* DHFR GAS PHASE MINIMIZATION                                                   
+%FLAG POINTERS
+%FORMAT(10I8)                                                                          
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+   13777     159    1302    1772    2349      66     149     279      33       0
+       0       0       0       0       0       0       0       0      25       0
+       0
+%FLAG FORCE_FIELD_TYPE
+%FORMAT(i2,a78)
+ 1 CHARMM  31       *>>>>>>>>CHARMM22 All-Hydrogen Topology File for Proteins <<
+%FLAG ATOM_NAME
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+  0.10080000E+01  0.14007000E+02  0.10080000E+01  0.12011000E+02  0.12011000E+02
+  0.10080000E+01  0.14007000E+02  0.12011000E+02  0.10080000E+01  0.12011000E+02
+  0.15999000E+02  0.14007000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01
+  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.12011000E+02  0.15999000E+02
+  0.15999000E+02  0.12011000E+02  0.15999000E+02  0.14007000E+02  0.10080000E+01
+  0.12011000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.10080000E+01
+  0.10080000E+01  0.12011000E+02  0.15999000E+02  0.14007000E+02  0.10080000E+01
+  0.12011000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.10080000E+01
+  0.12011000E+02  0.15999000E+02  0.15999000E+02  0.12011000E+02  0.15999000E+02
+  0.14007000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.10080000E+01  0.10080000E+01  0.12011000E+02  0.15999000E+02
+  0.14007000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.10080000E+01
+  0.12011000E+02  0.15999000E+02  0.14007000E+02  0.10080000E+01  0.10080000E+01
+  0.12011000E+02  0.15999000E+02  0.14007000E+02  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.12011000E+02
+  0.15999000E+02  0.14007000E+02  0.10080000E+01  0.10080000E+01  0.12011000E+02
+  0.15999000E+02  0.14007000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01
+  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.15999000E+02  0.10080000E+01
+  0.12011000E+02  0.15999000E+02  0.14007000E+02  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.14007000E+02
+  0.10080000E+01  0.12011000E+02  0.12011000E+02  0.10080000E+01  0.14007000E+02
+  0.12011000E+02  0.10080000E+01  0.12011000E+02  0.15999000E+02  0.14007000E+02
+  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01
+  0.10080000E+01  0.15999000E+02  0.10080000E+01  0.12011000E+02  0.15999000E+02
+  0.14007000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.10080000E+01  0.12011000E+02  0.12011000E+02  0.10080000E+01
+  0.12011000E+02  0.10080000E+01  0.12011000E+02  0.15999000E+02  0.10080000E+01
+  0.12011000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.12011000E+02
+  0.15999000E+02  0.14007000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01
+  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.32060000E+02  0.10080000E+01
+  0.12011000E+02  0.15999000E+02  0.14007000E+02  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.12011000E+02
+  0.12011000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01
+  0.12011000E+02  0.15999000E+02  0.14007000E+02  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.10080000E+01  0.12011000E+02  0.15999000E+02  0.15999000E+02
+  0.12011000E+02  0.15999000E+02  0.14007000E+02  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01
+  0.10080000E+01  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.10080000E+01
+  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.10080000E+01  0.12011000E+02
+  0.15999000E+02  0.14007000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01
+  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.12011000E+02  0.10080000E+01
+  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.10080000E+01  0.10080000E+01  0.12011000E+02  0.15999000E+02
+  0.14007000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.10080000E+01
+  0.12011000E+02  0.15999000E+02  0.15999000E+02  0.12011000E+02  0.15999000E+02
+  0.14007000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.10080000E+01
+  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.14007000E+02  0.10080000E+01
+  0.12011000E+02  0.14007000E+02  0.10080000E+01  0.10080000E+01  0.14007000E+02
+  0.10080000E+01  0.10080000E+01  0.12011000E+02  0.15999000E+02  0.14007000E+02
+  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.12011000E+02  0.10080000E+01
+  0.10080000E+01  0.12011000E+02  0.10080000E+01  0.10080000E+01  0.12011000E+02
+  0.10080000E+01  0.10080000E+01  0.14007000E+02  0.10080000E+01  0.12011000E+02
+  0.14007000E+02  0.10080000E+01  0.10080000E+01  0.14007000E+02  0.10080000E+01
+  0.10080000E+01  0.12011000E+02  0.15999000E+02  0.15999000E+02
+%FLAG ATOM_TYPE_INDEX
+%FORMAT(10i8)              
+      27       2       2       2      11       5      12       3       3      12
+       3       3      33      13       3       3       3       9      30      25
+       1      11       5      11       3      13       3       3       3      12
+       3       3      13       3       3       3       9      30      25       1
+      11       5      12       3       3      32       1       9      30      25
+       1      11       5      12       3       3      11       3      13       3
+       3       3      13       3       3       3       9      30      25       1
+      11       5      11       3      13       3       3       3      12       3
+       3      13       3       3       3       9      30      25       1      11
+       5      13       3       3       3       9      30      25       1      11
+       5      13       3       3       3       9      30      25       1      11
+       5      12       3       3      11       3      13       3       3       3
+      13       3       3       3       9      30      25       1      11       5
+      13       3       3       3       9      30      25       1      11       5
+      11       3      13       3       3       3      13       3       3       3
+       9      30      25       1      11       5      12       3       3      21
+      31      31       9      30      25       1      11       5      12       3
+       3      12       3       3      12       3       3      28       2       9
+      28       2       2      28       2       2       9      30      25       1
+      11       5      11       3      13       3       3       3      13       3
+       3       3       9      30      25       1      11       5      11       3
+      13       3       3       3      12       3       3      13       3       3
+       3       9      30      25       1      12       5       5       9      30
+      25       1      11       5      12       3       3      12       3       3
+      33      13       3       3       3       9      30      25       1      11
+       5      12       3       3      12       3       3      21      31      31
+       9      30      25       1      11       5      12       3       3      21
+      30      26       1       1       9      30      25       1      11       5
+      13       3       3       3       9      30      25       1      11       5
+      12       3       3      12       3       3      33      13       3       3
+       3       9      30      22      20       3       3      18       5      19
+       3       3      19       3       3       9      30      25       1      11
+       5      12       3       3      17      10       4      29       1      16
+      16      10       4      10       4      10       4      10       4       9
+      30      25       1      11       5      12       3       3      21      30
+      26       1       1       9      30      25       1      11       5      12
+       3       3      11       3      13       3       3       3      13       3
+       3       3       9      30      22      20       3       3      18       5
+      19       3       3      19       3       3       9      30      25       1
+      11       5      13       3       3       3       9      30      25       1
+      11       5      12       3       3      21      31      31       9      30
+      25       1      11       5      12       3       3      11       3      13
+       3       3       3      13       3       3       3       9      30      25
+       1      11       5      13       3       3       3       9      30      25
+       1      11       5      12       3       3      17      10       4      29
+       1      16      16      10       4      10       4      10       4      10
+       4       9      30      25       1      11       5      12       3       3
+      10      10       4      10       4      10       4      10       4      10
+       4       9      30      25       1      11       5      12       3       3
+      12       3       3      12       3       3      12       3       3      27
+       2       2       2       9      30      25       1      11       5      12
+       3       3      12       3       3      12       3       3      28       2
+       9      28       2       2      28       2       2       9      30      25
+       1      11       5      12       3       3      21      30      26       1
+       1       9      30      25       1      11       5      11       3      32
+       1      13       3       3       3       9      30      25       1      11
+       5      12       3       3      11       3      13       3       3       3
+      13       3       3       3       9      30      25       1      11       5
+      12       3       3      21      31      31       9      30      25       1
+      11       5      12       3       3      12       3       3      12       3
+       3      12       3       3      27       2       2       2       9      30
+      22      20       3       3      18       5      19       3       3      19
+       3       3       9      30      25       1      11       5      11       3
+      13       3       3       3      13       3       3       3       9      30
+      25       1      11       5      11       3      13       3       3       3
+      12       3       3      13       3       3       3       9      30      25
+       1      11       5      12       3       3      12       3       3      33
+      13       3       3       3       9      30      25       1      12       5
+       5       9      30      25       1      11       5      12       3       3
+      12       3       3      12       3       3      28       2       9      28
+       2       2      28       2       2       9      30      25       1      11
+       5      12       3       3      23       1      14      15       6      24
+      14       7       9      30      25       1      11       5      11       3
+      32       1      13       3       3       3       9      30      25       1
+      11       5      12       3       3      17      10       4      29       1
+      16      16      10       4      10       4      10       4      10       4
+       9      30      25       1      11       5      12       3       3      12
+       3       3      21      31      31       9      30      25       1      11
+       5      12       3       3      32       1       9      30      25       1
+      11       5      11       3      13       3       3       3      12       3
+       3      13       3       3       3       9      30      25       1      12
+       5       5       9      30      25       1      11       5      12       3
+       3      12       3       3      12       3       3      28       2       9
+      28       2       2      28       2       2       9      30      22      20
+       3       3      18       5      19       3       3      19       3       3
+       9      30      25       1      11       5      12       3       3      11
+       3      13       3       3       3      13       3       3       3       9
+      30      22      20       3       3      18       5      19       3       3
+      19       3       3       9      30      25       1      12       5       5
+       9      30      25       1      11       5      12       3       3      12
+       3       3      12       3       3      28       2       9      28       2
+       2      28       2       2       9      30      25       1      11       5
+      12       3       3      12       3       3      12       3       3      12
+       3       3      27       2       2       2       9      30      25       1
+      11       5      12       3       3      21      30      26       1       1
+       9      30      25       1      11       5      11       3      13       3
+       3       3      12       3       3      13       3       3       3       9
+      30      25       1      11       5      11       3      13       3       3
+       3      12       3       3      13       3       3       3       9      30
+      25       1      11       5      12       3       3      11       3      13
+       3       3       3      13       3       3       3       9      30      25
+       1      11       5      12       3       3      32       1       9      30
+      25       1      11       5      12       3       3      32       1       9
+      30      25       1      11       5      12       3       3      12       3
+       3      21      30      26       1       1       9      30      22      20
+       3       3      18       5      19       3       3      19       3       3
+       9      30      25       1      12       5       5       9      30      25
+       1      11       5      11       3      32       1      13       3       3
+       3       9      30      25       1      11       5      12       3       3
+      21      31      31       9      30      25       1      11       5      12
+       3       3      21      31      31       9      30      25       1      11
+       5      12       3       3      12       3       3      12       3       3
+      28       2       9      28       2       2      28       2       2       9
+      30      25       1      11       5      11       3      13       3       3
+       3      13       3       3       3       9      30      25       1      11
+       5      11       3      32       1      13       3       3       3       9
+      30      25       1      11       5      12       3       3      17      10
+       4      29       1      16      16      10       4      10       4      10
+       4      10       4       9      30      25       1      11       5      11
+       3      13       3       3       3      13       3       3       3       9
+      30      25       1      11       5      12       3       3      12       3
+       3      12       3       3      12       3       3      27       2       2
+       2       9      30      25       1      11       5      12       3       3
+      32       1       9      30      25       1      11       5      11       3
+      13       3       3       3      13       3       3       3       9      30
+      25       1      11       5      12       3       3      21      31      31
+       9      30      25       1      11       5      12       3       3      12
+       3       3      21      31      31       9      30      25       1      11
+       5      13       3       3       3       9      30      25       1      11
+       5      11       3      13       3       3       3      12       3       3
+      13       3       3       3       9      30      25       1      11       5
+      13       3       3       3       9      30      25       1      11       5
+      13       3       3       3       9      30      25       1      11       5
+      12       3       3      33       8       9      30      25       1      12
+       5       5       9      30      25       1      11       5      12       3
+       3      21      31      31       9      30      25       1      11       5
+      11       3      13       3       3       3      13       3       3       3
+       9      30      22      20       3       3      18       5      19       3
+       3      19       3       3       9      30      25       1      11       5
+      12       3       3      12       3       3      21      31      31       9
+      30      25       1      11       5      11       3      13       3       3
+       3      12       3       3      13       3       3       3       9      30
+      25       1      11       5      12       3       3      12       3       3
+      33      13       3       3       3       9      30      25       1      11
+       5      11       3      13       3       3       3      13       3       3
+       3       9      30      25       1      11       5      11       3      13
+       3       3       3      12       3       3      13       3       3       3
+       9      30      25       1      12       5       5       9      30      25
+       1      12       5       5       9      30      25       1      12       5
+       5       9      30      25       1      11       5      12       3       3
+      12       3       3      12       3       3      28       2       9      28
+       2       2      28       2       2       9      30      25       1      11
+       5      11       3      13       3       3       3      13       3       3
+       3       9      30      25       1      11       5      12       3       3
+      10      10       4      10       4      10      32       1      10       4
+      10       4       9      30      25       1      11       5      12       3
+       3      12       3       3      21      31      31       9      30      25
+       1      11       5      12       3       3      12       3       3      21
+      30      26       1       1       9      30      25       1      11       5
+      12       3       3      10      10       4      10       4      10       4
+      10       4      10       4       9      30      25       1      11       5
+      12       3       3      11       3      13       3       3       3      13
+       3       3       3       9      30      22      20       3       3      18
+       5      19       3       3      19       3       3       9      30      25
+       1      11       5      12       3       3      12       3       3      12
+       3       3      12       3       3      27       2       2       2       9
+      30      25       1      11       5      13       3       3       3       9
+      30      25       1      11       5      12       3       3      12       3
+       3      21      30      26       1       1       9      30      25       1
+      11       5      12       3       3      12       3       3      12       3
+       3      12       3       3      27       2       2       2       9      30
+      25       1      11       5      12       3       3      11       3      13
+       3       3       3      13       3       3       3       9      30      25
+       1      11       5      12       3       3      10      10       4      10
+       4      10      32       1      10       4      10       4       9      30
+      25       1      11       5      12       3       3      11       3      13
+       3       3       3      13       3       3       3       9      30      25
+       1      11       5      11       3      32       1      13       3       3
+       3       9      30      25       1      11       5      12       3       3
+      23       1      14      15       6      24      14       7       9      30
+      25       1      11       5      11       3      13       3       3       3
+      12       3       3      13       3       3       3       9      30      25
+       1      11       5      12       3       3      21      31      31       9
+      30      25       1      11       5      13       3       3       3       9
+      30      25       1      11       5      12       3       3      12       3
+       3      21      31      31       9      30      25       1      11       5
+      11       3      13       3       3       3      13       3       3       3
+       9      30      25       1      11       5      12       3       3      12
+       3       3      21      31      31       9      30      25       1      12
+       5       5       9      30      25       1      11       5      12       3
+       3      21      31      31       9      30      25       1      11       5
+      11       3      32       1      13       3       3       3       9      30
+      25       1      11       5      12       3       3      23       1      14
+      15       6      24      14       7       9      30      25       1      11
+       5      12       3       3      10      10       4      10       4      10
+       4      10       4      10       4       9      30      22      20       3
+       3      18       5      19       3       3      19       3       3       9
+      30      25       1      11       5      12       3       3      21      31
+      31       9      30      25       1      11       5      12       3       3
+      10      10       4      10       4      10      32       1      10       4
+      10       4       9      30      25       1      11       5      12       3
+       3      12       3       3      21      31      31       9      30      22
+      20       3       3      18       5      19       3       3      19       3
+       3       9      30      25       1      11       5      12       3       3
+      21      31      31       9      30      25       1      11       5      12
+       3       3      21      31      31       9      30      25       1      11
+       5      12       3       3      17      10       4      29       1      16
+      16      10       4      10       4      10       4      10       4       9
+      30      25       1      11       5      12       3       3      12       3
+       3      21      31      31       9      30      25       1      11       5
+      12       3       3      32       1       9      30      25       1      11
+       5      11       3      13       3       3       3      13       3       3
+       3       9      30      25       1      11       5      12       3       3
+      10      10       4      10       4      10       4      10       4      10
+       4       9      30      25       1      11       5      12       3       3
+      32       1       9      30      25       1      11       5      12       3
+       3      12       3       3      21      31      31       9      30      25
+       1      11       5      12       3       3      10      10       4      10
+       4      10       4      10       4      10       4       9      30      25
+       1      11       5      12       3       3      23       1      14      15
+       6      24      14       7       9      30      25       1      11       5
+      12       3       3      21      31      31       9      30      25       1
+      11       5      13       3       3       3       9      30      25       1
+      11       5      12       3       3      21      31      31       9      30
+      25       1      11       5      13       3       3       3       9      30
+      25       1      11       5      12       3       3      12       3       3
+      21      30      26       1       1       9      30      25       1      11
+       5      12       3       3      21      30      26       1       1       9
+      30      25       1      11       5      12       3       3      32       1
+       9      30      25       1      11       5      12       3       3      23
+       1      14      15       6      24      14       7       9      30      25
+       1      11       5      12       3       3      32       1       9      30
+      25       1      11       5      12       3       3      10      10       4
+      10       4      10      32       1      10       4      10       4       9
+      30      25       1      11       5      12       3       3      33       8
+       9      30      25       1      11       5      12       3       3      10
+      10       4      10       4      10       4      10       4      10       4
+       9      30      25       1      11       5      12       3       3      12
+       3       3      21      31      31       9      30      25       1      11
+       5      11       3      13       3       3       3      12       3       3
+      13       3       3       3       9      30      25       1      11       5
+      12       3       3      11       3      13       3       3       3      13
+       3       3       3       9      30      25       1      11       5      12
+       3       3      12       3       3      21      31      31       9      30
+      25       1      11       5      12       3       3      12       3       3
+      12       3       3      28       2       9      28       2       2      28
+       2       2       9      30      25       1      11       5      12       3
+       3      12       3       3      12       3       3      28       2       9
+      28       2       2      28       2       2      21      31      31
+%FLAG NUMBER_EXCLUDED_ATOMS
+%FORMAT(10i8)              
+      12       6       5       4      13       7      10       6       5       8
+       3       2       4       3       2       1       1       7       3      10
+       4      16       7      15       9       8       3       2       1       7
+       5       4       3       2       1       1       7       3      10       4
+      11       7       7       4       3       2       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      16       7      15       9       8       3       2       1       7       5
+       4       3       2       1       1       7       3      10       4      10
+       7       6       3       2       1       7       3      10       4      10
+       7       6       3       2       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      16       7
+      12       9       8       3       2       1       4       2       1       1
+       7       3      10       4      12       7       8       5       4       3
+       1       1       7       3      10       4      13       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1       7       3      10       4
+      16       7      12       9       8       3       2       1       4       2
+       1       1       7       3      10       4      16       7      15       9
+       8       3       2       1       7       5       4       3       2       1
+       1       7       3       7       4       7       4       3       7       3
+      10       4      13       7      10       6       5       8       3       2
+       4       3       2       1       1       7       3      10       4      13
+       7      11       6       5       6       4       3       2       1       1
+       7       3      10       4      12       7      10       5       4       5
+       3       2       1       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      13       7
+      10       6       5       8       3       2       4       3       2       1
+       1      10       3      14      11       6       5      12       7       8
+       5       4       3       1       1       7       3      10       4      12
+       7      12       5       4      11       7       4       7       3       8
+       7       6       3       5       3       3       2       1       1       7
+       3      10       4      12       7      10       5       4       5       3
+       2       1       1       7       3      10       4      13       7      15
+       6       5      10       8       7       3       2       1       3       2
+       1       1      10       3      14      11       6       5      12       7
+       8       5       4       3       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      12       7       8       5       4       3       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      10       7       6       3       2       1       7       3      10
+       4      12       7      12       5       4      11       7       4       7
+       3       8       7       6       3       5       3       3       2       1
+       1       7       3      10       4      12       7      12       5       4
+      10       8       4       6       3       5       3       3       2       1
+       1       7       3      10       4      13       7      12       6       5
+      10       5       4       9       5       4       6       5       4       3
+       2       1       1       7       3      10       4      13       7      12
+       6       5       9       5       4       7       4       3       8       3
+       6       5       2       1       2       1       1       7       3      10
+       4      12       7      10       5       4       5       3       2       1
+       1       7       3      10       4      14       7      10       7       6
+       1       4       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      12       7
+       8       5       4       3       1       1       7       3      10       4
+      13       7      12       6       5      10       5       4       9       5
+       4       6       5       4       3       2       1       1      10       3
+      14      11       6       5      12       7       8       5       4       3
+       1       1       7       3      10       4      16       7      12       9
+       8       3       2       1       4       2       1       1       7       3
+      10       4      16       7      15       9       8       3       2       1
+       7       5       4       3       2       1       1       7       3      10
+       4      13       7      10       6       5       8       3       2       4
+       3       2       1       1       7       3       7       4       7       4
+       3       7       3      10       4      13       7      12       6       5
+       9       5       4       7       4       3       8       3       6       5
+       2       1       2       1       1       7       3      10       4      12
+       7      12       5       4       7       5       6       4       2       2
+       1       1       7       3      10       4      14       7      10       7
+       6       1       4       2       1       1       7       3      10       4
+      12       7      12       5       4      11       7       4       7       3
+       8       7       6       3       5       3       3       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3      10       4      11
+       7       7       4       3       2       1       7       3      10       4
+      16       7      15       9       8       3       2       1       7       5
+       4       3       2       1       1       7       3       7       4       7
+       4       3       7       3      10       4      13       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1      10       3      14      11
+       6       5      12       7       8       5       4       3       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1      10
+       3      14      11       6       5      12       7       8       5       4
+       3       1       1       7       3       7       4       7       4       3
+       7       3      10       4      13       7      12       6       5       9
+       5       4       7       4       3       8       3       6       5       2
+       1       2       1       1       7       3      10       4      13       7
+      12       6       5      10       5       4       9       5       4       6
+       5       4       3       2       1       1       7       3      10       4
+      12       7      10       5       4       5       3       2       1       1
+       7       3      10       4      16       7      15       9       8       3
+       2       1       7       5       4       3       2       1       1       7
+       3      10       4      16       7      15       9       8       3       2
+       1       7       5       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      11       7       7       4       3       2       1       7       3
+      10       4      11       7       7       4       3       2       1       7
+       3      10       4      13       7      11       6       5       8       4
+       3       4       3       2       1       1      10       3      14      11
+       6       5      12       7       8       5       4       3       1       1
+       7       3       7       4       7       4       3       7       3      10
+       4      14       7      10       7       6       1       4       2       1
+       1       7       3      10       4      12       7       8       5       4
+       3       1       1       7       3      10       4      12       7       8
+       5       4       3       1       1       7       3      10       4      13
+       7      12       6       5       9       5       4       7       4       3
+       8       3       6       5       2       1       2       1       1       7
+       3      10       4      16       7      12       9       8       3       2
+       1       4       2       1       1       7       3      10       4      14
+       7      10       7       6       1       4       2       1       1       7
+       3      10       4      12       7      12       5       4      11       7
+       4       7       3       8       7       6       3       5       3       3
+       2       1       1       7       3      10       4      16       7      12
+       9       8       3       2       1       4       2       1       1       7
+       3      10       4      13       7      12       6       5      10       5
+       4       9       5       4       6       5       4       3       2       1
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      16       7      12       9
+       8       3       2       1       4       2       1       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3      10       4      10
+       7       6       3       2       1       7       3      10       4      16
+       7      15       9       8       3       2       1       7       5       4
+       3       2       1       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3       7       4       7
+       4       3       7       3      10       4      12       7       8       5
+       4       3       1       1       7       3      10       4      16       7
+      12       9       8       3       2       1       4       2       1       1
+      10       3      14      11       6       5      12       7       8       5
+       4       3       1       1       7       3      10       4      13       7
+      11       6       5       6       4       3       2       1       1       7
+       3      10       4      16       7      15       9       8       3       2
+       1       7       5       4       3       2       1       1       7       3
+      10       4      13       7      10       6       5       8       3       2
+       4       3       2       1       1       7       3      10       4      16
+       7      12       9       8       3       2       1       4       2       1
+       1       7       3      10       4      16       7      15       9       8
+       3       2       1       7       5       4       3       2       1       1
+       7       3       7       4       7       4       3       7       3       7
+       4       7       4       3       7       3       7       4       7       4
+       3       7       3      10       4      13       7      12       6       5
+       9       5       4       7       4       3       8       3       6       5
+       2       1       2       1       1       7       3      10       4      16
+       7      12       9       8       3       2       1       4       2       1
+       1       7       3      10       4      12       7      12       5       4
+      10       8       4       7       3       6       4       1       3       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      13       7      11       6       5       8       4       3       4
+       3       2       1       1       7       3      10       4      12       7
+      12       5       4      10       8       4       6       3       5       3
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1      10       3      14      11       6       5      12
+       7       8       5       4       3       1       1       7       3      10
+       4      13       7      12       6       5      10       5       4       9
+       5       4       6       5       4       3       2       1       1       7
+       3      10       4      10       7       6       3       2       1       7
+       3      10       4      13       7      11       6       5       8       4
+       3       4       3       2       1       1       7       3      10       4
+      13       7      12       6       5      10       5       4       9       5
+       4       6       5       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      12       7      12       5       4      10       8       4       7
+       3       6       4       1       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      14       7      10       7       6       1       4       2       1
+       1       7       3      10       4      12       7      12       5       4
+       7       5       6       4       2       2       1       1       7       3
+      10       4      16       7      15       9       8       3       2       1
+       7       5       4       3       2       1       1       7       3      10
+       4      12       7       8       5       4       3       1       1       7
+       3      10       4      10       7       6       3       2       1       7
+       3      10       4      13       7      11       6       5       6       4
+       3       2       1       1       7       3      10       4      16       7
+      12       9       8       3       2       1       4       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3       7       4       7
+       4       3       7       3      10       4      12       7       8       5
+       4       3       1       1       7       3      10       4      14       7
+      10       7       6       1       4       2       1       1       7       3
+      10       4      12       7      12       5       4       7       5       6
+       4       2       2       1       1       7       3      10       4      12
+       7      12       5       4      10       8       4       6       3       5
+       3       3       2       1       1      10       3      14      11       6
+       5      12       7       8       5       4       3       1       1       7
+       3      10       4      12       7       8       5       4       3       1
+       1       7       3      10       4      12       7      12       5       4
+      10       8       4       7       3       6       4       1       3       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1      10       3      14
+      11       6       5      12       7       8       5       4       3       1
+       1       7       3      10       4      12       7       8       5       4
+       3       1       1       7       3      10       4      12       7       8
+       5       4       3       1       1       7       3      10       4      12
+       7      12       5       4      11       7       4       7       3       8
+       7       6       3       5       3       3       2       1       1       7
+       3      10       4      13       7      11       6       5       6       4
+       3       2       1       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3      10       4      16
+       7      12       9       8       3       2       1       4       2       1
+       1       7       3      10       4      12       7      12       5       4
+      10       8       4       6       3       5       3       3       2       1
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      12       7      12       5       4      10       8       4       6
+       3       5       3       3       2       1       1       7       3      10
+       4      12       7      12       5       4       7       5       6       4
+       2       2       1       1       7       3      10       4      12       7
+       8       5       4       3       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      12       7       8       5       4       3       1       1       7       3
+      10       4      10       7       6       3       2       1       7       3
+      10       4      13       7      11       6       5       8       4       3
+       4       3       2       1       1       7       3      10       4      12
+       7      10       5       4       5       3       2       1       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      12       7      12       5       4       7
+       5       6       4       2       2       1       1       7       3      10
+       4      11       7       7       4       3       2       1       7       3
+      10       4      12       7      12       5       4      10       8       4
+       7       3       6       4       1       3       2       1       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      12       7      12       5       4      10
+       8       4       6       3       5       3       3       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3      10       4      16
+       7      15       9       8       3       2       1       7       5       4
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      13       7      11
+       6       5       6       4       3       2       1       1       7       3
+      10       4      13       7      12       6       5       9       5       4
+       7       4       3       8       3       6       5       2       1       2
+       1       1       7       3      10       4      11       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1       2       1       1
+%FLAG EXCLUDED_ATOMS_LIST
+%FORMAT(10i8)              
+       2       3       4       5       6       7       8       9      10      18
+      19      20       3       4       5       6       7      18       4       5
+       6       7      18       5       6       7      18       6       7       8
+       9      10      11      12      13      18      19      20      21      22
+       7       8       9      10      18      19      20       8       9      10
+      11      12      13      14      18      19      20       9      10      11
+      12      13      18      10      11      12      13      18      11      12
+      13      14      15      16      17      18      12      13      14      13
+      14      14      15      16      17      15      16      17      16      17
+      17       0      19      20      21      22      23      24      37      20
+      21      22      21      22      23      24      25      26      30      37
+      38      39      22      23      24      37      23      24      25      26
+      27      28      29      30      31      32      33      37      38      39
+      40      41      24      25      26      30      37      38      39      25
+      26      27      28      29      30      31      32      33      34      35
+      36      37      38      39      26      27      28      29      30      31
+      32      33      37      27      28      29      30      31      32      33
+      37      28      29      30      29      30      30      31      32      33
+      34      35      36      37      32      33      34      35      36      33
+      34      35      36      34      35      36      35      36      36       0
+      38      39      40      41      42      43      48      39      40      41
+      40      41      42      43      44      45      46      48      49      50
+      41      42      43      48      42      43      44      45      46      47
+      48      49      50      51      52      43      44      45      46      48
+      49      50      44      45      46      47      48      49      50      45
+      46      47      48      46      47      48      47      48       0      49
+      50      51      52      53      54      67      50      51      52      51
+      52      53      54      55      56      57      67      68      69      52
+      53      54      67      53      54      55      56      57      58      59
+      63      67      68      69      70      71      54      55      56      57
+      67      68      69      55      56      57      58      59      60      61
+      62      63      64      65      66      67      68      69      56      57
+      58      59      63      67      57      58      59      63      67      58
+      59      60      61      62      63      64      65      66      67      59
+      60      61      62      63      64      65      66      60      61      62
+      63      64      65      66      61      62      63      62      63      63
+      64      65      66      65      66      66       0      68      69      70
+      71      72      73      86      69      70      71      70      71      72
+      73      74      75      79      86      87      88      71      72      73
+      86      72      73      74      75      76      77      78      79      80
+      81      82      86      87      88      89      90      73      74      75
+      79      86      87      88      74      75      76      77      78      79
+      80      81      82      83      84      85      86      87      88      75
+      76      77      78      79      80      81      82      86      76      77
+      78      79      80      81      82      86      77      78      79      78
+      79      79      80      81      82      83      84      85      86      81
+      82      83      84      85      82      83      84      85      83      84
+      85      84      85      85       0      87      88      89      90      91
+      92      96      88      89      90      89      90      91      92      93
+      94      95      96      97      98      90      91      92      96      91
+      92      93      94      95      96      97      98      99     100      92
+      93      94      95      96      97      98      93      94      95      96
+      97      98      94      95      96      95      96      96      97      98
+      99     100     101     102     106      98      99     100      99     100
+     101     102     103     104     105     106     107     108     100     101
+     102     106     101     102     103     104     105     106     107     108
+     109     110     102     103     104     105     106     107     108     103
+     104     105     106     107     108     104     105     106     105     106
+     106     107     108     109     110     111     112     125     108     109
+     110     109     110     111     112     113     114     115     125     126
+     127     110     111     112     125     111     112     113     114     115
+     116     117     121     125     126     127     128     129     112     113
+     114     115     125     126     127     113     114     115     116     117
+     118     119     120     121     122     123     124     125     126     127
+     114     115     116     117     121     125     115     116     117     121
+     125     116     117     118     119     120     121     122     123     124
+     125     117     118     119     120     121     122     123     124     118
+     119     120     121     122     123     124     119     120     121     120
+     121     121     122     123     124     123     124     124       0     126
+     127     128     129     130     131     135     127     128     129     128
+     129     130     131     132     133     134     135     136     137     129
+     130     131     135     130     131     132     133     134     135     136
+     137     138     139     131     132     133     134     135     136     137
+     132     133     134     135     136     137     133     134     135     134
+     135     135     136     137     138     139     140     141     151     137
+     138     139     138     139     140     141     142     143     147     151
+     152     153     139     140     141     151     140     141     142     143
+     144     145     146     147     148     149     150     151     152     153
+     154     155     141     142     143     147     151     152     153     142
+     143     144     145     146     147     148     149     150     151     152
+     153     143     144     145     146     147     148     149     150     151
+     144     145     146     147     148     149     150     151     145     146
+     147     146     147     147     148     149     150     151     149     150
+     150       0     152     153     154     155     156     157     163     153
+     154     155     154     155     156     157     158     159     160     163
+     164     165     155     156     157     163     156     157     158     159
+     160     161     162     163     164     165     166     167     157     158
+     159     160     163     164     165     158     159     160     161     162
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+    2189    2190    2191    2192    2193    2194    2205    2190    2191    2192
+    2191    2192    2193    2194    2195    2196    2199    2205    2206    2207
+    2192    2193    2194    2205    2193    2194    2195    2196    2197    2199
+    2203    2205    2206    2207    2208    2209    2194    2195    2196    2199
+    2205    2206    2207    2195    2196    2197    2198    2199    2200    2202
+    2203    2204    2205    2206    2207    2196    2197    2199    2203    2205
+    2197    2199    2203    2205    2198    2199    2200    2201    2202    2203
+    2204    2199    2200    2201    2202    2203    2200    2201    2202    2203
+    2204    2205    2201    2202    2203    2204    2202    2203    2203    2204
+    2204       0    2206    2207    2208    2209    2210    2211    2217    2207
+    2208    2209    2208    2209    2210    2211    2212    2213    2214    2217
+    2218    2219    2209    2210    2211    2217    2210    2211    2212    2213
+    2214    2215    2216    2217    2218    2219    2220    2221    2211    2212
+    2213    2214    2217    2218    2219    2212    2213    2214    2215    2216
+    2217    2218    2219    2213    2214    2215    2216    2217    2214    2215
+    2216    2217    2215    2216    2217    2216       0    2218    2219    2220
+    2221    2222    2223    2227    2219    2220    2221    2220    2221    2222
+    2223    2224    2225    2226    2227    2228    2229    2221    2222    2223
+    2227    2222    2223    2224    2225    2226    2227    2228    2229    2230
+    2231    2223    2224    2225    2226    2227    2228    2229    2224    2225
+    2226    2227    2228    2229    2225    2226    2227    2226    2227    2227
+    2228    2229    2230    2231    2232    2233    2239    2229    2230    2231
+    2230    2231    2232    2233    2234    2235    2236    2239    2240    2241
+    2231    2232    2233    2239    2232    2233    2234    2235    2236    2237
+    2238    2239    2240    2241    2242    2243    2233    2234    2235    2236
+    2239    2240    2241    2234    2235    2236    2237    2238    2239    2240
+    2241    2235    2236    2237    2238    2239    2236    2237    2238    2239
+    2237    2238    2239    2238       0    2240    2241    2242    2243    2244
+    2245    2249    2241    2242    2243    2242    2243    2244    2245    2246
+    2247    2248    2249    2250    2251    2243    2244    2245    2249    2244
+    2245    2246    2247    2248    2249    2250    2251    2252    2253    2245
+    2246    2247    2248    2249    2250    2251    2246    2247    2248    2249
+    2250    2251    2247    2248    2249    2248    2249    2249    2250    2251
+    2252    2253    2254    2255    2266    2251    2252    2253    2252    2253
+    2254    2255    2256    2257    2258    2266    2267    2268    2253    2254
+    2255    2266    2254    2255    2256    2257    2258    2259    2260    2261
+    2266    2267    2268    2269    2270    2255    2256    2257    2258    2266
+    2267    2268    2256    2257    2258    2259    2260    2261    2262    2263
+    2266    2267    2268    2257    2258    2259    2260    2261    2266    2258
+    2259    2260    2261    2266    2259    2260    2261    2262    2263    2264
+    2265    2266    2260    2261    2262    2263    2261    2262    2263    2262
+    2263    2264    2265    2263    2264    2265    2264    2265    2265       0
+    2267    2268    2269    2270    2271    2272    2280    2268    2269    2270
+    2269    2270    2271    2272    2273    2274    2275    2280    2281    2282
+    2270    2271    2272    2280    2271    2272    2273    2274    2275    2276
+    2277    2280    2281    2282    2283    2284    2272    2273    2274    2275
+    2280    2281    2282    2273    2274    2275    2276    2277    2278    2279
+    2280    2281    2282    2274    2275    2276    2277    2280    2275    2276
+    2277    2280    2276    2277    2278    2279    2280    2277    2278    2279
+    2278    2279    2279       0    2281    2282    2283    2284    2285    2286
+    2291    2282    2283    2284    2283    2284    2285    2286    2287    2288
+    2289    2291    2292    2293    2284    2285    2286    2291    2285    2286
+    2287    2288    2289    2290    2291    2292    2293    2294    2295    2286
+    2287    2288    2289    2291    2292    2293    2287    2288    2289    2290
+    2291    2292    2293    2288    2289    2290    2291    2289    2290    2291
+    2290    2291       0    2292    2293    2294    2295    2296    2297    2308
+    2293    2294    2295    2294    2295    2296    2297    2298    2299    2302
+    2308    2309    2310    2295    2296    2297    2308    2296    2297    2298
+    2299    2300    2302    2306    2308    2309    2310    2311    2312    2297
+    2298    2299    2302    2308    2309    2310    2298    2299    2300    2301
+    2302    2303    2305    2306    2307    2308    2309    2310    2299    2300
+    2302    2306    2308    2300    2302    2306    2308    2301    2302    2303
+    2304    2305    2306    2307    2302    2303    2304    2305    2306    2303
+    2304    2305    2306    2307    2308    2304    2305    2306    2307    2305
+    2306    2306    2307    2307       0    2309    2310    2311    2312    2313
+    2314    2319    2310    2311    2312    2311    2312    2313    2314    2315
+    2316    2317    2319    2320    2321    2312    2313    2314    2319    2313
+    2314    2315    2316    2317    2318    2319    2320    2321    2322    2323
+    2314    2315    2316    2317    2319    2320    2321    2315    2316    2317
+    2318    2319    2320    2321    2316    2317    2318    2319    2317    2318
+    2319    2318    2319       0    2320    2321    2322    2323    2324    2325
+    2340    2321    2322    2323    2322    2323    2324    2325    2326    2327
+    2328    2340    2341    2342    2323    2324    2325    2340    2324    2325
+    2326    2327    2328    2329    2336    2340    2341    2342    2343    2344
+    2325    2326    2327    2328    2340    2341    2342    2326    2327    2328
+    2329    2330    2331    2336    2337    2338    2340    2341    2342    2327
+    2328    2329    2336    2340    2328    2329    2336    2340    2329    2330
+    2331    2332    2333    2336    2337    2338    2339    2340    2330    2331
+    2332    2333    2334    2336    2337    2338    2331    2332    2333    2336
+    2332    2333    2334    2335    2336    2338    2339    2333    2334    2338
+    2334    2335    2336    2337    2338    2339    2335    2336    2338    2339
+    2338    2337    2338    2339    2338    2339    2339       0    2341    2342
+    2343    2344    2345    2346    2351    2342    2343    2344    2343    2344
+    2345    2346    2347    2348    2349    2351    2352    2353    2344    2345
+    2346    2351    2345    2346    2347    2348    2349    2350    2351    2352
+    2353    2354    2355    2346    2347    2348    2349    2351    2352    2353
+    2347    2348    2349    2350    2351    2352    2353    2348    2349    2350
+    2351    2349    2350    2351    2350    2351       0    2352    2353    2354
+    2355    2356    2357    2371    2353    2354    2355    2354    2355    2356
+    2357    2358    2359    2360    2371    2372    2373    2355    2356    2357
+    2371    2356    2357    2358    2359    2360    2361    2367    2371    2372
+    2373    2374    2375    2357    2358    2359    2360    2371    2372    2373
+    2358    2359    2360    2361    2362    2363    2367    2368    2369    2371
+    2372    2373    2359    2360    2361    2367    2371    2360    2361    2367
+    2371    2361    2362    2363    2364    2365    2367    2368    2369    2370
+    2371    2362    2363    2364    2365    2366    2367    2368    2369    2363
+    2364    2365    2367    2364    2365    2366    2367    2369    2370    2365
+    2366    2369    2366    2367    2368    2369    2370    2367    2369    2370
+    2368    2369    2370    2369    2370    2370       0    2372    2373    2374
+    2375    2376    2377    2386    2373    2374    2375    2374    2375    2376
+    2377    2378    2379    2380    2386    2387    2388    2375    2376    2377
+    2386    2376    2377    2378    2379    2380    2381    2382    2383    2386
+    2387    2388    2389    2390    2377    2378    2379    2380    2386    2387
+    2388    2378    2379    2380    2381    2382    2383    2384    2385    2386
+    2387    2388    2379    2380    2381    2382    2383    2386    2380    2381
+    2382    2383    2386    2381    2382    2383    2384    2385    2386    2382
+    2383    2384    2385    2383    2384    2385    2384    2385    2385       0
+    2387    2388    2389    2390    2391    2392    2405    2388    2389    2390
+    2389    2390    2391    2392    2393    2394    2398    2405    2406    2407
+    2390    2391    2392    2405    2391    2392    2393    2394    2395    2396
+    2397    2398    2399    2400    2401    2405    2406    2407    2408    2409
+    2392    2393    2394    2398    2405    2406    2407    2393    2394    2395
+    2396    2397    2398    2399    2400    2401    2402    2403    2404    2405
+    2406    2407    2394    2395    2396    2397    2398    2399    2400    2401
+    2405    2395    2396    2397    2398    2399    2400    2401    2405    2396
+    2397    2398    2397    2398    2398    2399    2400    2401    2402    2403
+    2404    2405    2400    2401    2402    2403    2404    2401    2402    2403
+    2404    2402    2403    2404    2403    2404    2404       0    2406    2407
+    2408    2409    2410    2411    2424    2407    2408    2409    2408    2409
+    2410    2411    2412    2413    2414    2424    2425    2426    2409    2410
+    2411    2424    2410    2411    2412    2413    2414    2415    2416    2420
+    2424    2425    2426    2427    2428    2411    2412    2413    2414    2424
+    2425    2426    2412    2413    2414    2415    2416    2417    2418    2419
+    2420    2421    2422    2423    2424    2425    2426    2413    2414    2415
+    2416    2420    2424    2414    2415    2416    2420    2424    2415    2416
+    2417    2418    2419    2420    2421    2422    2423    2424    2416    2417
+    2418    2419    2420    2421    2422    2423    2417    2418    2419    2420
+    2421    2422    2423    2418    2419    2420    2419    2420    2420    2421
+    2422    2423    2422    2423    2423       0    2425    2426    2427    2428
+    2429    2430    2439    2426    2427    2428    2427    2428    2429    2430
+    2431    2432    2433    2439    2440    2441    2428    2429    2430    2439
+    2429    2430    2431    2432    2433    2434    2435    2436    2439    2440
+    2441    2442    2443    2430    2431    2432    2433    2439    2440    2441
+    2431    2432    2433    2434    2435    2436    2437    2438    2439    2440
+    2441    2432    2433    2434    2435    2436    2439    2433    2434    2435
+    2436    2439    2434    2435    2436    2437    2438    2439    2435    2436
+    2437    2438    2436    2437    2438    2437    2438    2438       0    2440
+    2441    2442    2443    2444    2445    2463    2441    2442    2443    2442
+    2443    2444    2445    2446    2447    2448    2463    2464    2465    2443
+    2444    2445    2463    2444    2445    2446    2447    2448    2449    2450
+    2451    2463    2464    2465    2466    2467    2445    2446    2447    2448
+    2463    2464    2465    2446    2447    2448    2449    2450    2451    2452
+    2453    2454    2463    2464    2465    2447    2448    2449    2450    2451
+    2463    2448    2449    2450    2451    2463    2449    2450    2451    2452
+    2453    2454    2455    2456    2463    2450    2451    2452    2453    2454
+    2451    2452    2453    2454    2452    2453    2454    2455    2456    2457
+    2460    2453    2454    2455    2456    2454    2455    2456    2455    2456
+    2457    2458    2459    2460    2461    2462    2456    2457    2460    2457
+    2458    2459    2460    2461    2462    2458    2459    2460    2461    2462
+    2459    2460    2460    2461    2462    2462       0    2464    2465    2466
+    2467    2468    2469    2487    2465    2466    2467    2466    2467    2468
+    2469    2470    2471    2472    2487    2488    2489    2467    2468    2469
+    2487    2468    2469    2470    2471    2472    2473    2474    2475    2487
+    2488    2489    2469    2470    2471    2472    2487    2488    2489    2470
+    2471    2472    2473    2474    2475    2476    2477    2478    2487    2488
+    2489    2471    2472    2473    2474    2475    2487    2472    2473    2474
+    2475    2487    2473    2474    2475    2476    2477    2478    2479    2480
+    2487    2474    2475    2476    2477    2478    2475    2476    2477    2478
+    2476    2477    2478    2479    2480    2481    2484    2477    2478    2479
+    2480    2478    2479    2480    2479    2480    2481    2482    2483    2484
+    2485    2486    2480    2481    2484    2481    2482    2483    2484    2485
+    2486    2482    2483    2484    2485    2486    2483    2484    2484    2485
+    2486    2486       0    2488    2489    2489       0
+%FLAG NONBONDED_PARM_INDEX
+%FORMAT(10i8)              
+       1       2       4       7      11      16      22      29      37      46
+      56      67      79      92     106     121     137     154     172     191
+     211     232     254     277     301     326     352     379     407     436
+     466     497     529       2       3       5       8      12      17      23
+      30      38      47      57      68      80      93     107     122     138
+     155     173     192     212     233     255     278     302     327     353
+     380     408     437     467     498     530       4       5       6       9
+      13      18      24      31      39      48      58      69      81      94
+     108     123     139     156     174     193     213     234     256     279
+     303     328     354     381     409     438     468     499     531       7
+       8       9      10      14      19      25      32      40      49      59
+      70      82      95     109     124     140     157     175     194     214
+     235     257     280     304     329     355     382     410     439     469
+     500     532      11      12      13      14      15      20      26      33
+      41      50      60      71      83      96     110     125     141     158
+     176     195     215     236     258     281     305     330     356     383
+     411     440     470     501     533      16      17      18      19      20
+      21      27      34      42      51      61      72      84      97     111
+     126     142     159     177     196     216     237     259     282     306
+     331     357     384     412     441     471     502     534      22      23
+      24      25      26      27      28      35      43      52      62      73
+      85      98     112     127     143     160     178     197     217     238
+     260     283     307     332     358     385     413     442     472     503
+     535      29      30      31      32      33      34      35      36      44
+      53      63      74      86      99     113     128     144     161     179
+     198     218     239     261     284     308     333     359     386     414
+     443     473     504     536      37      38      39      40      41      42
+      43      44      45      54      64      75      87     100     114     129
+     145     162     180     199     219     240     262     285     309     334
+     360     387     415     444     474     505     537      46      47      48
+      49      50      51      52      53      54      55      65      76      88
+     101     115     130     146     163     181     200     220     241     263
+     286     310     335     361     388     416     445     475     506     538
+      56      57      58      59      60      61      62      63      64      65
+      66      77      89     102     116     131     147     164     182     201
+     221     242     264     287     311     336     362     389     417     446
+     476     507     539      67      68      69      70      71      72      73
+      74      75      76      77      78      90     103     117     132     148
+     165     183     202     222     243     265     288     312     337     363
+     390     418     447     477     508     540      79      80      81      82
+      83      84      85      86      87      88      89      90      91     104
+     118     133     149     166     184     203     223     244     266     289
+     313     338     364     391     419     448     478     509     541      92
+      93      94      95      96      97      98      99     100     101     102
+     103     104     105     119     134     150     167     185     204     224
+     245     267     290     314     339     365     392     420     449     479
+     510     542     106     107     108     109     110     111     112     113
+     114     115     116     117     118     119     120     135     151     168
+     186     205     225     246     268     291     315     340     366     393
+     421     450     480     511     543     121     122     123     124     125
+     126     127     128     129     130     131     132     133     134     135
+     136     152     169     187     206     226     247     269     292     316
+     341     367     394     422     451     481     512     544     137     138
+     139     140     141     142     143     144     145     146     147     148
+     149     150     151     152     153     170     188     207     227     248
+     270     293     317     342     368     395     423     452     482     513
+     545     154     155     156     157     158     159     160     161     162
+     163     164     165     166     167     168     169     170     171     189
+     208     228     249     271     294     318     343     369     396     424
+     453     483     514     546     172     173     174     175     176     177
+     178     179     180     181     182     183     184     185     186     187
+     188     189     190     209     229     250     272     295     319     344
+     370     397     425     454     484     515     547     191     192     193
+     194     195     196     197     198     199     200     201     202     203
+     204     205     206     207     208     209     210     230     251     273
+     296     320     345     371     398     426     455     485     516     548
+     211     212     213     214     215     216     217     218     219     220
+     221     222     223     224     225     226     227     228     229     230
+     231     252     274     297     321     346     372     399     427     456
+     486     517     549     232     233     234     235     236     237     238
+     239     240     241     242     243     244     245     246     247     248
+     249     250     251     252     253     275     298     322     347     373
+     400     428     457     487     518     550     254     255     256     257
+     258     259     260     261     262     263     264     265     266     267
+     268     269     270     271     272     273     274     275     276     299
+     323     348     374     401     429     458     488     519     551     277
+     278     279     280     281     282     283     284     285     286     287
+     288     289     290     291     292     293     294     295     296     297
+     298     299     300     324     349     375     402     430     459     489
+     520     552     301     302     303     304     305     306     307     308
+     309     310     311     312     313     314     315     316     317     318
+     319     320     321     322     323     324     325     350     376     403
+     431     460     490     521     553     326     327     328     329     330
+     331     332     333     334     335     336     337     338     339     340
+     341     342     343     344     345     346     347     348     349     350
+     351     377     404     432     461     491     522     554     352     353
+     354     355     356     357     358     359     360     361     362     363
+     364     365     366     367     368     369     370     371     372     373
+     374     375     376     377     378     405     433     462     492     523
+     555     379     380     381     382     383     384     385     386     387
+     388     389     390     391     392     393     394     395     396     397
+     398     399     400     401     402     403     404     405     406     434
+     463     493     524     556     407     408     409     410     411     412
+     413     414     415     416     417     418     419     420     421     422
+     423     424     425     426     427     428     429     430     431     432
+     433     434     435     464     494     525     557     436     437     438
+     439     440     441     442     443     444     445     446     447     448
+     449     450     451     452     453     454     455     456     457     458
+     459     460     461     462     463     464     465     495     526     558
+     466     467     468     469     470     471     472     473     474     475
+     476     477     478     479     480     481     482     483     484     485
+     486     487     488     489     490     491     492     493     494     495
+     496     527     559     497     498     499     500     501     502     503
+     504     505     506     507     508     509     510     511     512     513
+     514     515     516     517     518     519     520     521     522     523
+     524     525     526     527     528     560     529     530     531     532
+     533     534     535     536     537     538     539     540     541     542
+     543     544     545     546     547     548     549     550     551     552
+     553     554     555     556     557     558     559     560     561
+%FLAG RESIDUE_LABEL
+%FORMAT(20a4)              
+MET ILE SER LEU ILE ALA ALA LEU ALA VAL ASP ARG VAL ILE GLY MET GLU ASN ALA MET 
+PRO TRP ASN LEU PRO ALA ASP LEU ALA TRP PHE LYS ARG ASN THR LEU ASP LYS PRO VAL 
+ILE MET GLY ARG HSD THR TRP GLU SER ILE GLY ARG PRO LEU PRO GLY ARG LYS ASN ILE 
+ILE LEU SER SER GLN PRO GLY THR ASP ASP ARG VAL THR TRP VAL LYS SER VAL ASP GLU 
+ALA ILE ALA ALA CYS GLY ASP VAL PRO GLU ILE MET VAL ILE GLY GLY GLY ARG VAL TYR 
+GLU GLN PHE LEU PRO LYS ALA GLN LYS LEU TYR LEU THR HSD ILE ASP ALA GLU VAL GLU 
+GLY ASP THR HSD PHE PRO ASP TYR GLU PRO ASP ASP TRP GLU SER VAL PHE SER GLU PHE 
+HSD ASP ALA ASP ALA GLN ASN SER HSD SER TYR CYS PHE GLU ILE LEU GLU ARG ARG 
+%FLAG RESIDUE_POINTER
+%FORMAT(10i8)              
+       1      20      39      50      69      88      98     108     127     137
+     153     165     189     205     224     231     248     263     277     287
+     304     318     342     356     375     389     399     411     430     440
+     464     484     506     530     544     558     577     589     611     625
+     641     660     677     684     708     725     739     763     778     789
+     808     815     839     853     872     886     893     917     939     953
+     972     991    1010    1021    1032    1049    1063    1070    1084    1096
+    1108    1132    1148    1162    1186    1202    1224    1235    1251    1263
+    1278    1288    1307    1317    1327    1338    1345    1357    1373    1387
+    1402    1421    1438    1454    1473    1480    1487    1494    1518    1534
+    1555    1570    1587    1607    1626    1640    1662    1672    1689    1711
+    1730    1751    1770    1784    1801    1820    1832    1842    1857    1873
+    1888    1895    1907    1921    1938    1958    1972    1984    2005    2020
+    2034    2046    2058    2082    2097    2108    2124    2144    2155    2170
+    2190    2207    2219    2229    2241    2251    2268    2282    2293    2310
+    2321    2342    2353    2373    2388    2407    2426    2441    2465
+%FLAG BOND_FORCE_CONSTANT
+%FORMAT(5e16.8)            
+  0.46600000E+03  0.44000000E+03  0.48000000E+03  0.46500000E+03  0.54500000E+03
+  0.40300000E+03  0.45500000E+03  0.30900000E+03  0.30900000E+03  0.32200000E+03
+  0.30900000E+03  0.30900000E+03  0.34000000E+03  0.33000000E+03  0.33000000E+03
+  0.33000000E+03  0.34000000E+03  0.36500000E+03  0.27500000E+03  0.25000000E+03
+  0.25000000E+03  0.25000000E+03  0.26000000E+03  0.37000000E+03  0.46300000E+03
+  0.62000000E+03  0.30500000E+03  0.23000000E+03  0.30500000E+03  0.35000000E+03
+  0.27000000E+03  0.33430000E+03  0.22250000E+03  0.22250000E+03  0.22250000E+03
+  0.20000000E+03  0.32000000E+03  0.20000000E+03  0.42800000E+03  0.22250000E+03
+  0.22250000E+03  0.22963000E+03  0.23000000E+03  0.20000000E+03  0.32000000E+03
+  0.20000000E+03  0.26100000E+03  0.42800000E+03  0.19800000E+03  0.24000000E+03
+  0.41000000E+03  0.40000000E+03  0.40000000E+03  0.40000000E+03  0.40000000E+03
+  0.36000000E+03  0.35000000E+03  0.27000000E+03  0.22250000E+03  0.32000000E+03
+  0.22250000E+03  0.22250000E+03  0.32000000E+03  0.43000000E+03  0.65000000E+03
+  0.52500000E+03
+%FLAG BOND_EQUIL_VALUE
+%FORMAT(5e16.8)            
+  0.10000000E+01  0.99700000E+00  0.10000000E+01  0.97600000E+00  0.96000000E+00
+  0.10400000E+01  0.10000000E+01  0.11110000E+01  0.11110000E+01  0.11110000E+01
+  0.11110000E+01  0.11110000E+01  0.10800000E+01  0.10800000E+01  0.10800000E+01
+  0.10800000E+01  0.10900000E+01  0.10830000E+01  0.13250000E+01  0.14900000E+01
+  0.14900000E+01  0.14900000E+01  0.13000000E+01  0.13450000E+01  0.13650000E+01
+  0.12300000E+01  0.13750000E+01  0.14900000E+01  0.13680000E+01  0.13650000E+01
+  0.13700000E+01  0.14110000E+01  0.15000000E+01  0.15380000E+01  0.15380000E+01
+  0.15220000E+01  0.14300000E+01  0.14800000E+01  0.14200000E+01  0.15300000E+01
+  0.15280000E+01  0.15000000E+01  0.15100000E+01  0.15220000E+01  0.14300000E+01
+  0.14800000E+01  0.14900000E+01  0.14200000E+01  0.18180000E+01  0.18160000E+01
+  0.13600000E+01  0.13800000E+01  0.13800000E+01  0.13600000E+01  0.13200000E+01
+  0.14000000E+01  0.14400000E+01  0.13750000E+01  0.15270000E+01  0.14340000E+01
+  0.15370000E+01  0.15370000E+01  0.14550000E+01  0.13600000E+01  0.12300000E+01
+  0.12600000E+01
+%FLAG ANGLE_FORCE_CONSTANT
+%FORMAT(5e16.8)            
+  0.20000000E+02  0.80000000E+02  0.80000000E+02  0.80000000E+02  0.80000000E+02
+  0.80000000E+02  0.80000000E+02  0.80000000E+02  0.80000000E+02  0.52000000E+02
+  0.30000000E+02  0.30000000E+02  0.32000000E+02  0.32000000E+02  0.40000000E+02
+  0.45800000E+02  0.60000000E+02  0.45200000E+02  0.12000000E+03  0.34500000E+02
+  0.34500000E+02  0.34500000E+02  0.45900000E+02  0.50000000E+02  0.35000000E+02
+  0.35000000E+02  0.35000000E+02  0.50000000E+02  0.48000000E+02  0.51500000E+02
+  0.52000000E+02  0.52000000E+02  0.52000000E+02  0.50000000E+02  0.43700000E+02
+  0.53350000E+02  0.53350000E+02  0.70000000E+02  0.75700000E+02  0.53350000E+02
+  0.52000000E+02  0.70000000E+02  0.67700000E+02  0.53350000E+02  0.70000000E+02
+  0.75700000E+02  0.50000000E+02  0.35500000E+02  0.49300000E+02  0.33430000E+02
+  0.26500000E+02  0.34600000E+02  0.33430000E+02  0.33430000E+02  0.33000000E+02
+  0.45000000E+02  0.51500000E+02  0.45900000E+02  0.46100000E+02  0.36000000E+02
+  0.50000000E+02  0.48000000E+02  0.50000000E+02  0.51800000E+02  0.58350000E+02
+  0.58350000E+02  0.58350000E+02  0.58350000E+02  0.58350000E+02  0.52000000E+02
+  0.75700000E+02  0.58000000E+02  0.58350000E+02  0.52000000E+02  0.67700000E+02
+  0.67700000E+02  0.58000000E+02  0.35500000E+02  0.33430000E+02  0.34600000E+02
+  0.46100000E+02  0.25000000E+02  0.25000000E+02  0.45800000E+02  0.45800000E+02
+  0.13000000E+03  0.13000000E+03  0.25000000E+02  0.25000000E+02  0.13000000E+03
+  0.60000000E+02  0.16000000E+03  0.16000000E+03  0.11000000E+03  0.11000000E+03
+  0.45800000E+02  0.12000000E+03  0.45800000E+02  0.50000000E+02  0.35000000E+02
+  0.48000000E+02  0.52000000E+02  0.50000000E+02  0.70000000E+02  0.35500000E+02
+  0.33430000E+02  0.26500000E+02  0.26500000E+02  0.70000000E+02  0.70000000E+02
+  0.35500000E+02  0.26500000E+02  0.48000000E+02  0.70000000E+02  0.40000000E+02
+  0.50000000E+02  0.15000000E+02  0.40000000E+02  0.75000000E+02  0.10000000E+03
+  0.60000000E+02  0.60000000E+02  0.10000000E+03  0.30000000E+02  0.30000000E+02
+  0.13000000E+03  0.13000000E+03  0.34000000E+02  0.35000000E+02  0.35000000E+02
+  0.50000000E+02  0.50000000E+02  0.23000000E+02  0.50000000E+02  0.44000000E+02
+  0.30000000E+02  0.30000000E+02  0.25000000E+02  0.49000000E+02  0.40400000E+02
+  0.62300000E+02  0.28000000E+02  0.28000000E+02  0.11000000E+03  0.65000000E+02
+  0.57500000E+02  0.57500000E+02  0.38800000E+02  0.34000000E+02
+%FLAG ANGLE_EQUIL_VALUE
+%FORMAT(5e16.8)            
+  0.19634954E+01  0.20333086E+01  0.21118484E+01  0.20333086E+01  0.21118484E+01
+  0.20333086E+01  0.20594885E+01  0.21380283E+01  0.21380283E+01  0.20943951E+01
+  0.20943951E+01  0.21293017E+01  0.21816616E+01  0.21816616E+01  0.20943951E+01
+  0.21345377E+01  0.20594885E+01  0.20943951E+01  0.19198622E+01  0.19216075E+01
+  0.19216075E+01  0.19216075E+01  0.19004890E+01  0.19111355E+01  0.19373155E+01
+  0.19373155E+01  0.19373155E+01  0.19111355E+01  0.18849556E+01  0.18762289E+01
+  0.18849556E+01  0.18849556E+01  0.18849556E+01  0.18675023E+01  0.19198622E+01
+  0.19373155E+01  0.18936822E+01  0.19809487E+01  0.19216075E+01  0.19896753E+01
+  0.18849556E+01  0.19809487E+01  0.19198622E+01  0.19896753E+01  0.19809487E+01
+  0.19216075E+01  0.18675023E+01  0.19024089E+01  0.18762289E+01  0.19216075E+01
+  0.19216075E+01  0.19216075E+01  0.19111355E+01  0.19111355E+01  0.19111355E+01
+  0.18762289E+01  0.18762289E+01  0.19004890E+01  0.19425515E+01  0.20071286E+01
+  0.19111355E+01  0.18849556E+01  0.18675023E+01  0.18762289E+01  0.19809487E+01
+  0.19809487E+01  0.19809487E+01  0.19722221E+01  0.19896753E+01  0.18849556E+01
+  0.19216075E+01  0.19634954E+01  0.19826940E+01  0.18849556E+01  0.19198622E+01
+  0.18762289E+01  0.19984020E+01  0.18919369E+01  0.19216075E+01  0.19216075E+01
+  0.19425515E+01  0.22689280E+01  0.20943951E+01  0.22689280E+01  0.21642083E+01
+  0.18500490E+01  0.19198622E+01  0.21380283E+01  0.21816616E+01  0.19634954E+01
+  0.21293017E+01  0.22794000E+01  0.22794000E+01  0.18744836E+01  0.18744836E+01
+  0.22584561E+01  0.18744836E+01  0.21642083E+01  0.19547688E+01  0.20594885E+01
+  0.19547688E+01  0.19600047E+01  0.18884463E+01  0.19338248E+01  0.19024089E+01
+  0.19216075E+01  0.19216075E+01  0.19216075E+01  0.18936822E+01  0.18936822E+01
+  0.19024089E+01  0.19216075E+01  0.18849556E+01  0.19285888E+01  0.20594885E+01
+  0.20333086E+01  0.21118484E+01  0.20594885E+01  0.21380283E+01  0.21642083E+01
+  0.20420352E+01  0.20420352E+01  0.19931660E+01  0.21903882E+01  0.22165682E+01
+  0.18762289E+01  0.18151424E+01  0.21467550E+01  0.20420352E+01  0.20420352E+01
+  0.20943951E+01  0.20943951E+01  0.20943951E+01  0.20943951E+01  0.19111355E+01
+  0.19111355E+01  0.19111355E+01  0.20943951E+01  0.20943951E+01  0.20943951E+01
+  0.20943951E+01  0.21991149E+01  0.21991149E+01  0.18849556E+01  0.18849556E+01
+  0.18500490E+01  0.18500490E+01  0.16580628E+01  0.16580628E+01
+%FLAG CHARMM_UREY_BRADLEY_COUNT
+%COMMENT  V(ub) = K_ub(r_ik - R_ub)**2
+%COMMENT  Number of Urey Bradley terms and types
+%FORMAT(2i8)               
+    2117      48
+%FLAG CHARMM_UREY_BRADLEY
+%COMMENT  List of the two atoms and its parameter index
+%COMMENT  in each UB term: i,k,index
+%FORMAT(10i8)              
+       2       5      48       3       5      48       4       5      48       5
+       8      38       5       9      38       5      10      24       8       9
+      37       8      10      38       9      10      38       7      11      38
+       7      12      38      11      12      37      15      16      37      15
+      17      37      16      17      37      22      25      38      22      26
+      14      22      30      14      25      26      38      25      30      38
+      26      30      14      24      27      38      24      28      38      24
+      29      38      27      28      37      27      29      37      28      29
+      37      24      31      38      24      32      38      24      33      24
+      31      32      37      31      33      38      32      33      38      30
+      34      38      30      35      38      30      36      38      34      35
+      37      34      36      37      35      36      37      41      44      38
+      41      45      38      44      45      37      52      55      38      52
+      56      38      52      57      24      55      56      37      55      57
+      38      56      57      38      54      58      38      54      59      14
+      54      63      14      58      59      38      58      63      38      59
+      63      14      57      60      38      57      61      38      57      62
+      38      60      61      37      60      62      37      61      62      37
+      57      64      38      57      65      38      57      66      38      64
+      65      37      64      66      37      65      66      37      71      74
+      38      71      75      14      71      79      14      74      75      38
+      74      79      38      75      79      14      73      76      38      73
+      77      38      73      78      38      76      77      37      76      78
+      37      77      78      37      73      80      38      73      81      38
+      73      82      24      80      81      37      80      82      38      81
+      82      38      79      83      38      79      84      38      79      85
+      38      83      84      37      83      85      37      84      85      37
+      90      93      38      90      94      38      90      95      38      93
+      94      37      93      95      37      94      95      37     100     103
+      38     100     104      38     100     105      38     103     104      37
+     103     105      37     104     105      37     110     113      38     110
+     114      38     110     115      24     113     114      37     113     115
+      38     114     115      38     112     116      38     112     117      14
+     112     121      14     116     117      38     116     121      38     117
+     121      14     115     118      38     115     119      38     115     120
+      38     118     119      37     118     120      37     119     120      37
+     115     122      38     115     123      38     115     124      38     122
+     123      37     122     124      37     123     124      37     129     132
+      38     129     133      38     129     134      38     132     133      37
+     132     134      37     133     134      37     139     142      38     139
+     143      14     139     147      14     142     143      38     142     147
+      38     143     147      14     141     144      38     141     145      38
+     141     146      38     144     145      37     144     146      37     145
+     146      37     141     148      38     141     149      38     141     150
+      38     148     149      37     148     150      37     149     150      37
+     155     158      38     155     159      38     158     159      37     158
+     160      19     159     160      19     157     161      42     157     162
+      42     161     162      44     167     170      38     167     171      38
+     167     172      24     170     171      37     170     172      38     171
+     172      38     169     173      38     169     174      38     169     175
+      24     173     174      37     173     175      38     174     175      38
+     172     176      38     172     177      38     176     177      37     178
+     181       1     178     184       1     181     184       1     191     194
+      38     191     195      14     191     199      14     194     195      38
+     194     199      38     195     199      14     193     196      38     193
+     197      38     193     198      38     196     197      37     196     198
+      37     197     198      37     193     200      38     193     201      38
+     193     202      38     200     201      37     200     202      37     201
+     202      37     207     210      38     207     211      14     207     215
+      14     210     211      38     210     215      38     211     215      14
+     209     212      38     209     213      38     209     214      38     212
+     213      37     212     214      37     213     214      37     209     216
+      38     209     217      38     209     218      24     216     217      37
+     216     218      38     217     218      38     215     219      38     215
+     220      38     215     221      38     219     220      37     219     221
+      37     220     221      37     233     236      38     233     237      38
+     233     238      24     236     237      37     236     238      38     237
+     238      38     235     239      38     235     240      38     239     240
+      37     243     244      37     243     245      37     244     245      37
+     250     253      38     250     254      38     250     255      24     253
+     254      37     253     255      38     254     255      38     252     256
+      38     252     257      38     256     257      37     256     258      19
+     257     258      19     255     259      42     255     260      42     259
+     260      44     265     268      38     265     269      38     268     269
+      37     268     270      19     269     270      19     267     271      41
+     267     272      40     271     272      43     279     282      38     279
+     283      38     279     284      38     282     283      37     282     284
+      37     283     284      37     289     292      38     289     293      38
+     289     294      24     292     293      37     292     294      38     293
+     294      38     291     295      38     291     296      38     295     296
+      37     299     300      37     299     301      37     300     301      37
+     306     307      37     306     313      38     307     313      38     308
+     311      38     308     312      38     311     312      37     311     313
+      38     312     313      38     305     314      38     305     315      38
+     310     314      38     310     315      38     314     315      37     320
+     323      38     320     324      38     323     324      37     326     331
+      32     325     327       4     325     328       7     327     328       5
+     331     333       3     333     334       2     332     335       2     332
+     338       6     335     338       2     330     337       3     337     338
+       2     334     336       6     334     339       2     336     339       2
+     344     347      38     344     348      38     347     348      37     347
+     349      19     348     349      19     346     350      41     346     351
+      40     350     351      43     358     361      38     358     362      38
+     358     363      24     361     362      37     361     363      38     362
+     363      38     360     364      38     360     365      14     360     369
+      14     364     365      38     364     369      38     365     369      14
+     363     366      38     363     367      38     363     368      38     366
+     367      37     366     368      37     367     368      37     363     370
+      38     363     371      38     363     372      38     370     371      37
+     370     372      37     371     372      37     377     378      37     377
+     384      38     378     384      38     379     382      38     379     383
+      38     382     383      37     382     384      38     383     384      38
+     376     385      38     376     386      38     381     385      38     381
+     386      38     385     386      37     391     394      38     391     395
+      38     391     396      38     394     395      37     394     396      37
+     395     396      37     401     404      38     401     405      38     404
+     405      37     404     406      19     405     406      19     403     407
+      42     403     408      42     407     408      44     413     416      38
+     413     417      38     413     418      24     416     417      37     416
+     418      38     417     418      38     415     419      38     415     420
+      14     415     424      14     419     420      38     419     424      38
+     420     424      14     418     421      38     418     422      38     418
+     423      38     421     422      37     421     423      37     422     423
+      37     418     425      38     418     426      38     418     427      38
+     425     426      37     425     427      37     426     427      37     432
+     435      38     432     436      38     432     437      38     435     436
+      37     435     437      37     436     437      37     442     445      38
+     442     446      38     445     446      37     448     453      32     447
+     449       4     447     450       7     449     450       5     453     455
+       3     455     456       2     454     457       2     454     460       6
+     457     460       2     452     459       3     459     460       2     456
+     458       6     456     461       2     458     461       2     466     469
+      38     466     470      38     469     470      37     472     478       6
+     471     473       2     471     474       6     473     474       2     472
+     475       2     472     476       6     475     476       2     474     477
+       2     474     480       6     477     480       2     471     479       2
+     471     480       6     479     480       2     476     478       6     476
+     481       2     478     481       2     486     489      38     486     490
+      38     486     491      24     489     490      37     489     491      38
+     490     491      38     488     492      38     488     493      38     488
+     494      24     492     493      37     492     494      38     493     494
+      38     491     495      38     491     496      38     491     497      24
+     495     496      37     495     497      38     496     497      38     494
+     498      38     494     499      38     498     499      37     498     500
+      20     499     500      20     497     501      48     497     502      48
+     497     503      48     508     511      38     508     512      38     508
+     513      24     511     512      37     511     513      38     512     513
+      38     510     514      38     510     515      38     510     516      24
+     514     515      37     514     516      38     515     516      38     513
+     517      38     513     518      38     517     518      37     519     522
+       1     519     525       1     522     525       1     532     535      38
+     532     536      38     535     536      37     535     537      19     536
+     537      19     534     538      41     534     539      40     538     539
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+    2415    2420      38    2416    2420      14    2414    2417      38    2414
+    2418      38    2414    2419      38    2417    2418      37    2417    2419
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+    2423      37    2428    2431      38    2428    2432      38    2428    2433
+      24    2431    2432      37    2431    2433      38    2432    2433      38
+    2430    2434      38    2430    2435      38    2434    2435      37    2434
+    2436      19    2435    2436      19    2433    2437      42    2433    2438
+      42    2437    2438      44    2443    2446      38    2443    2447      38
+    2443    2448      24    2446    2447      37    2446    2448      38    2447
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+      24    2449    2450      37    2449    2451      38    2450    2451      38
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+    2457       1    2454    2460       1    2457    2460       1    2467    2470
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+    2484       1    2467    2488      42    2467    2489      42    2488    2489
+      44
+%FLAG CHARMM_UREY_BRADLEY_FORCE_CONSTANT
+%COMMENT  K_ub: kcal/mole/rad**2 
+%FORMAT(5e16.8)            
+  0.90000000E+02  0.22000000E+02  0.22000000E+02  0.25000000E+02  0.25000000E+02
+  0.35000000E+02  0.25000000E+02  0.22530000E+02  0.22530000E+02  0.22530000E+02
+  0.80000000E+01  0.80000000E+01  0.80000000E+01  0.80000000E+01  0.54000000E+01
+  0.22530000E+02  0.22530000E+02  0.22530000E+02  0.30000000E+02  0.35000000E+02
+  0.11160000E+02  0.11160000E+02  0.11160000E+02  0.11160000E+02  0.54000000E+01
+  0.22530000E+02  0.22530000E+02  0.20000000E+02  0.20000000E+02  0.20000000E+02
+  0.20000000E+02  0.25000000E+02  0.54000000E+01  0.22530000E+02  0.22530000E+02
+  0.22530000E+02  0.54000000E+01  0.22530000E+02  0.50000000E+02  0.50000000E+02
+  0.50000000E+02  0.50000000E+02  0.50000000E+02  0.70000000E+02  0.20000000E+02
+  0.20000000E+02  0.20000000E+02  0.20000000E+02
+%FLAG CHARMM_UREY_BRADLEY_EQUIL_VALUE
+%COMMENT  r_ub: A 
+%FORMAT(5e16.8)            
+  0.23642000E+01  0.21525000E+01  0.21460000E+01  0.21730000E+01  0.21770000E+01
+  0.24162000E+01  0.22400000E+01  0.21790000E+01  0.21790000E+01  0.21790000E+01
+  0.25610000E+01  0.25610000E+01  0.25610000E+01  0.25610000E+01  0.18020000E+01
+  0.21790000E+01  0.21790000E+01  0.21790000E+01  0.21630000E+01  0.21010000E+01
+  0.25610000E+01  0.25610000E+01  0.25610000E+01  0.25610000E+01  0.18020000E+01
+  0.21790000E+01  0.21790000E+01  0.22000000E+01  0.21400000E+01  0.21400000E+01
+  0.21200000E+01  0.22610000E+01  0.18020000E+01  0.21790000E+01  0.21790000E+01
+  0.21790000E+01  0.18020000E+01  0.21790000E+01  0.23880000E+01  0.24500000E+01
+  0.24400000E+01  0.23880000E+01  0.23700000E+01  0.22250000E+01  0.21500000E+01
+  0.21400000E+01  0.20740000E+01  0.20740000E+01
+%FLAG DIHEDRAL_FORCE_CONSTANT
+%FORMAT(5e16.8)            
+  0.20000000E+00  0.20000000E+00  0.00000000E+00  0.60000000E+00  0.10000000E+00
+  0.10000000E+00  0.10000000E+00  0.19500000E+00  0.19500000E+00  0.25000000E+01
+  0.16000000E+01  0.25000000E+01  0.20000000E+00  0.20000000E+00  0.00000000E+00
+  0.00000000E+00  0.14000000E+01  0.00000000E+00  0.24000000E+00  0.37000000E+00
+  0.20000000E+00  0.19500000E+00  0.10000000E-01  0.20000000E+00  0.28000000E+00
+  0.28000000E+00  0.00000000E+00  0.18000000E+01  0.20000000E+00  0.25000000E+01
+  0.25000000E+01  0.20000000E+00  0.20000000E+00  0.20000000E+00  0.00000000E+00
+  0.60000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.20000000E+00
+  0.20000000E+00  0.20000000E+00  0.20000000E+00  0.20000000E+00  0.20000000E+00
+  0.14000000E+01  0.00000000E+00  0.16000000E+00  0.20000000E+00  0.20000000E+00
+  0.20000000E+00  0.20000000E+00  0.20000000E+00  0.20000000E+00  0.20000000E+00
+  0.20000000E+00  0.20000000E+00  0.16000000E+00  0.18000000E+01  0.20000000E+00
+  0.20000000E+00  0.00000000E+00  0.13000000E+01  0.30000000E+00  0.42000000E+00
+  0.20000000E+00  0.14000000E+00  0.20000000E+00  0.20000000E+00  0.20000000E+00
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+  0.20000000E+00  0.20000000E+00  0.50000000E-01  0.20000000E+00  0.50000000E-01
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+%FLAG SCNB_SCALE_FACTOR
+%FORMAT(5e16.8)            
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+%FLAG CHARMM_NUM_IMPROPERS
+%COMMENT  Number of terms contributing to the
+%COMMENT  quadratic four atom improper energy term:
+%COMMENT  V(improper) = K_psi(psi - psi_0)**2
+%FORMAT(10i8)              
+     418
+%FLAG CHARMM_IMPROPERS
+%COMMENT  List of the four atoms in each improper term
+%COMMENT  i,j,k,l,index  i,j,k,l,index
+%COMMENT  where index is into the following two lists:
+%COMMENT  CHARMM_IMPROPER_{FORCE_CONSTANT,IMPROPER_PHASE}
+%FORMAT(10i8)              
+      18       5      20      19       1      20      18      22      21       2
+      37      22      39      38       1      39      37      41      40       2
+      48      41      50      49       1      50      48      52      51       2
+      67      52      69      68       1      69      67      71      70       2
+      86      71      88      87       1      88      86      90      89       2
+      96      90      98      97       1      98      96     100      99       2
+     106     100     108     107       1     108     106     110     109       2
+     125     110     127     126       1     127     125     129     128       2
+     135     129     137     136       1     137     135     139     138       2
+     151     139     153     152       1     153     151     155     154       2
+     163     155     165     164       1     160     157     162     161       3
+     165     163     167     166       2     187     167     189     188       1
+     180     181     184     178       4     189     187     191     190       2
+     203     191     205     204       1     205     203     207     206       2
+     222     207     224     223       1     224     222     226     225       5
+     229     226     231     230       6     231     229     233     232       2
+     246     233     248     247       1     248     246     250     249       2
+     261     250     263     262       1     258     255     260     259       3
+     263     261     265     264       2     275     265     277     276       1
+     270     272     267     271       7     270     267     272     271       8
+     272     270     273     274       9     272     270     274     273       9
+     277     275     279     278       2     285     279     287     286       1
+     287     285     289     288       2     302     289     304     303      10
+     304     302     308     305      11     316     308     318     317      12
+     318     316     320     319       2     340     320     342     341       1
+     342     340     344     343       2     354     344     356     355       1
+     349     351     346     350       7     349     346     351     350       8
+     351     349     352     353       9     351     349     353     352       9
+     356     354     358     357       2     373     358     375     374      10
+     375     373     379     376      11     387     379     389     388      12
+     389     387     391     390       2     397     391     399     398       1
+     399     397     401     400       2     409     401     411     410       1
+     406     403     408     407       3     411     409     413     412       2
+     428     413     430     429       1     430     428     432     431       2
+     438     432     440     439       1     440     438     442     441       2
+     462     442     464     463       1     464     462     466     465       2
+     482     466     484     483       1     484     482     486     485       2
+     504     486     506     505       1     506     504     508     507       2
+     528     508     530     529       1     521     522     525     519       4
+     530     528     532     531       2     542     532     544     543       1
+     537     539     534     538       7     537     534     539     538       8
+     539     537     540     541       9     539     537     541     540       9
+     544     542     546     545       2     556     546     558     557       1
+     558     556     560     559       2     575     560     577     576       1
+     577     575     579     578       2     587     579     589     588       1
+     584     581     586     585       3     589     587     591     590       2
+     609     591     611     610      10     611     609     615     612      11
+     623     615     625     624      12     625     623     627     626       2
+     639     627     641     640       1     641     639     643     642       2
+     658     643     660     659       1     660     658     662     661       2
+     675     662     677     676       1     677     675     679     678       5
+     682     679     684     683       6     684     682     686     685       2
+     706     686     708     707       1     699     700     703     697       4
+     715     717     718     716      13     721     717     720     722      14
+     718     715     720     719      15     715     718     717     716      16
+     721     720     717     722      17     718     720     715     719      18
+     708     706     710     709       2     723     710     725     724       1
+     725     723     727     726       2     737     727     739     738       1
+     739     737     741     740       2     761     741     763     762       1
+     763     761     765     764       2     776     765     778     777       1
+     773     770     775     774       3     778     776     780     779       2
+     787     780     789     788       1     789     787     791     790       2
+     806     791     808     807       1     808     806     810     809       5
+     813     810     815     814       6     815     813     817     816       2
+     837     817     839     838      10     830     831     834     828       4
+     839     837     843     840      11     851     843     853     852      12
+     853     851     855     854       2     870     855     872     871      10
+     872     870     876     873      11     884     876     886     885      12
+     886     884     888     887       5     891     888     893     892       6
+     893     891     895     894       2     915     895     917     916       1
+     908     909     912     906       4     917     915     919     918       2
+     937     919     939     938       1     939     937     941     940       2
+     951     941     953     952       1     946     948     943     947       7
+     946     943     948     947       8     948     946     949     950       9
+     948     946     950     949       9     953     951     955     954       2
+     970     955     972     971       1     972     970     974     973       2
+     989     974     991     990       1     991     989     993     992       2
+    1008     993    1010    1009       1    1010    1008    1012    1011       2
+    1019    1012    1021    1020       1    1021    1019    1023    1022       2
+    1030    1023    1032    1031       1    1032    1030    1034    1033       2
+    1047    1034    1049    1048      10    1042    1044    1039    1043       7
+    1042    1039    1044    1043       8    1044    1042    1045    1046       9
+    1044    1042    1046    1045       9    1049    1047    1053    1050      11
+    1061    1053    1063    1062      12    1063    1061    1065    1064       5
+    1068    1065    1070    1069       6    1070    1068    1072    1071       2
+    1082    1072    1084    1083       1    1084    1082    1086    1085       2
+    1094    1086    1096    1095       1    1091    1088    1093    1092       3
+    1096    1094    1098    1097       2    1106    1098    1108    1107       1
+    1103    1100    1105    1104       3    1108    1106    1110    1109       2
+    1130    1110    1132    1131       1    1123    1124    1127    1121       4
+    1132    1130    1134    1133       2    1146    1134    1148    1147       1
+    1148    1146    1150    1149       2    1160    1150    1162    1161       1
+    1162    1160    1164    1163       2    1184    1164    1186    1185       1
+    1186    1184    1188    1187       2    1200    1188    1202    1201       1
+    1202    1200    1204    1203       2    1222    1204    1224    1223       1
+    1224    1222    1226    1225       2    1233    1226    1235    1234       1
+    1235    1233    1237    1236       2    1249    1237    1251    1250       1
+    1251    1249    1253    1252       2    1261    1253    1263    1262       1
+    1258    1255    1260    1259       3    1263    1261    1265    1264       2
+    1276    1265    1278    1277       1    1273    1270    1275    1274       3
+    1278    1276    1280    1279       2    1286    1280    1288    1287       1
+    1288    1286    1290    1289       2    1305    1290    1307    1306       1
+    1307    1305    1309    1308       2    1315    1309    1317    1316       1
+    1317    1315    1319    1318       2    1325    1319    1327    1326       1
+    1327    1325    1329    1328       2    1336    1329    1338    1337       1
+    1338    1336    1340    1339       5    1343    1340    1345    1344       6
+    1345    1343    1347    1346       2    1355    1347    1357    1356       1
+    1352    1349    1354    1353       3    1357    1355    1359    1358       2
+    1371    1359    1373    1372      10    1373    1371    1377    1374      11
+    1385    1377    1387    1386      12    1387    1385    1389    1388       2
+    1400    1389    1402    1401       1    1397    1394    1399    1398       3
+    1402    1400    1404    1403       2    1419    1404    1421    1420       1
+    1421    1419    1423    1422       2    1436    1423    1438    1437       1
+    1438    1436    1440    1439       2    1452    1440    1454    1453       1
+    1454    1452    1456    1455       2    1471    1456    1473    1472       1
+    1473    1471    1475    1474       5    1478    1475    1480    1479       6
+    1480    1478    1482    1481       5    1485    1482    1487    1486       6
+    1487    1485    1489    1488       5    1492    1489    1494    1493       6
+    1494    1492    1496    1495       2    1516    1496    1518    1517       1
+    1509    1510    1513    1507       4    1518    1516    1520    1519       2
+    1532    1520    1534    1533       1    1534    1532    1536    1535       2
+    1553    1536    1555    1554       1    1555    1553    1557    1556       2
+    1568    1557    1570    1569       1    1565    1562    1567    1566       3
+    1570    1568    1572    1571       2    1585    1572    1587    1586       1
+    1580    1582    1577    1581       7    1580    1577    1582    1581       8
+    1582    1580    1583    1584       9    1582    1580    1584    1583       9
+    1587    1585    1589    1588       2    1605    1589    1607    1606       1
+    1607    1605    1609    1608       2    1624    1609    1626    1625      10
+    1626    1624    1630    1627      11    1638    1630    1640    1639      12
+    1640    1638    1642    1641       2    1660    1642    1662    1661       1
+    1662    1660    1664    1663       2    1670    1664    1672    1671       1
+    1672    1670    1674    1673       2    1687    1674    1689    1688       1
+    1682    1684    1679    1683       7    1682    1679    1684    1683       8
+    1684    1682    1685    1686       9    1684    1682    1686    1685       9
+    1689    1687    1691    1690       2    1709    1691    1711    1710       1
+    1711    1709    1713    1712       2    1728    1713    1730    1729       1
+    1730    1728    1732    1731       2    1749    1732    1751    1750       1
+    1751    1749    1753    1752       2    1768    1753    1770    1769       1
+    1770    1768    1772    1771       2    1782    1772    1784    1783       1
+    1791    1793    1794    1792      13    1797    1793    1796    1798      14
+    1794    1791    1796    1795      15    1791    1794    1793    1792      16
+    1797    1796    1793    1798      17    1794    1796    1791    1795      18
+    1784    1782    1786    1785       2    1799    1786    1801    1800       1
+    1801    1799    1803    1802       2    1818    1803    1820    1819       1
+    1820    1818    1822    1821       2    1830    1822    1832    1831       1
+    1827    1824    1829    1828       3    1832    1830    1834    1833       2
+    1840    1834    1842    1841       1    1842    1840    1844    1843       2
+    1855    1844    1857    1856       1    1852    1849    1854    1853       3
+    1857    1855    1859    1858       2    1871    1859    1873    1872       1
+    1873    1871    1875    1874       2    1886    1875    1888    1887       1
+    1883    1880    1885    1884       3    1888    1886    1890    1889       5
+    1893    1890    1895    1894       6    1895    1893    1897    1896       2
+    1905    1897    1907    1906       1    1902    1899    1904    1903       3
+    1907    1905    1909    1908       2    1919    1909    1921    1920       1
+    1928    1930    1931    1929      13    1934    1930    1933    1935      14
+    1931    1928    1933    1932      15    1928    1931    1930    1929      16
+    1934    1933    1930    1935      17    1931    1933    1928    1932      18
+    1921    1919    1923    1922       2    1936    1923    1938    1937       1
+    1938    1936    1940    1939       2    1956    1940    1958    1957      10
+    1958    1956    1962    1959      11    1970    1962    1972    1971      12
+    1972    1970    1974    1973       2    1982    1974    1984    1983       1
+    1979    1976    1981    1980       3    1984    1982    1986    1985       2
+    2003    1986    2005    2004       1    2005    2003    2007    2006       2
+    2018    2007    2020    2019      10    2015    2012    2017    2016       3
+    2020    2018    2024    2021      11    2032    2024    2034    2033      12
+    2034    2032    2036    2035       2    2044    2036    2046    2045       1
+    2041    2038    2043    2042       3    2046    2044    2048    2047       2
+    2056    2048    2058    2057       1    2053    2050    2055    2054       3
+    2058    2056    2060    2059       2    2080    2060    2082    2081       1
+    2082    2080    2084    2083       2    2095    2084    2097    2096       1
+    2092    2089    2094    2093       3    2097    2095    2099    2098       2
+    2106    2099    2108    2107       1    2108    2106    2110    2109       2
+    2122    2110    2124    2123       1    2124    2122    2126    2125       2
+    2142    2126    2144    2143       1    2144    2142    2146    2145       2
+    2153    2146    2155    2154       1    2155    2153    2157    2156       2
+    2168    2157    2170    2169       1    2165    2162    2167    2166       3
+    2170    2168    2172    2171       2    2188    2172    2190    2189       1
+    2197    2199    2200    2198      13    2203    2199    2202    2204      14
+    2200    2197    2202    2201      15    2197    2200    2199    2198      16
+    2203    2202    2199    2204      17    2200    2202    2197    2201      18
+    2190    2188    2192    2191       2    2205    2192    2207    2206       1
+    2207    2205    2209    2208       2    2217    2209    2219    2218       1
+    2214    2211    2216    2215       3    2219    2217    2221    2220       2
+    2227    2221    2229    2228       1    2229    2227    2231    2230       2
+    2239    2231    2241    2240       1    2236    2233    2238    2237       3
+    2241    2239    2243    2242       2    2249    2243    2251    2250       1
+    2251    2249    2253    2252       2    2266    2253    2268    2267       1
+    2261    2263    2258    2262       7    2261    2258    2263    2262       8
+    2263    2261    2264    2265       9    2263    2261    2265    2264       9
+    2268    2266    2270    2269       2    2280    2270    2282    2281       1
+    2275    2277    2272    2276       7    2275    2272    2277    2276       8
+    2277    2275    2278    2279       9    2277    2275    2279    2278       9
+    2282    2280    2284    2283       2    2291    2284    2293    2292       1
+    2300    2302    2303    2301      13    2306    2302    2305    2307      14
+    2303    2300    2305    2304      15    2300    2303    2302    2301      16
+    2306    2305    2302    2307      17    2303    2305    2300    2304      18
+    2293    2291    2295    2294       2    2308    2295    2310    2309       1
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+    2456    2457    2460    2454       4    2465    2463    2467    2466       2
+    2480    2481    2484    2478       4    2487    2467    2489    2488      19
+%FLAG CHARMM_NUM_IMPR_TYPES
+%COMMENT  Number of unique parameters contributing to the
+%COMMENT  quadratic four atom improper energy term
+%FORMAT(i8)                
+      19
+%FLAG CHARMM_IMPROPER_FORCE_CONSTANT
+%COMMENT  K_psi: kcal/mole/rad**2 
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+    6990    6984    6981    7005     205    6990    6996   -7011    7005     205
+    6999    6996    7011    7005     270    7017    7023    7029    7035      59
+    7017    7023    7029    7050      29    7020    7017    7023    7029      31
+    7023    7029    7035    7044     260    7023    7029    7050    7053      35
+    7023    7029    7050    7056      36    7029    7050    7056    7062      11
+    7029    7050   -7056    7062      12    7035    7029    7050    7053      17
+    7035    7029    7050    7056      18    7044    7035    7029    7050     266
+    7050    7056    7062    7068      59    7050    7056    7062    7110      29
+    7053    7050    7056    7062      31    7056    7062    7068    7077     208
+    7056    7062    7110    7113      35    7056    7062    7110    7116      36
+    7062    7068    7077    7080     209    7062    7068    7077    7098     209
+    7062    7110    7116    7122      11    7062    7110   -7116    7122      12
+    7068    7062    7110    7113      17    7068    7062    7110    7116      18
+    7068    7077    7080    7086     212    7068    7077    7098    7104     212
+    7077    7068    7062    7110     214    7077    7080    7086    7092     205
+    7077    7098   -7104    7092     205    7080    7077    7098    7104     205
+    7080    7086   -7092    7104     205    7086    7080    7077    7098     205
+    7086    7092   -7104    7098     205    7110    7116    7122    7128      59
+    7110    7116    7122    7155      29    7113    7110    7116    7122      31
+    7116    7122    7128    7137      87    7116    7122    7155    7158      35
+    7116    7122    7155    7161      36    7122    7128    7137    7146     112
+    7122    7155    7161    7167      11    7122    7155   -7161    7167      12
+    7128    7122    7155    7158      17    7128    7122    7155    7161      18
+    7128    7137    7146    7149     113    7128    7137    7146    7152     113
+    7137    7128    7122    7155      24    7155    7161    7167    7173      28
+    7155    7161    7167    7212      29    7158    7155    7161    7167      31
+    7161    7167    7173    7179      33    7161    7167    7173    7191      34
+    7161    7167    7212    7215      35    7161    7167    7212    7218      36
+    7167    7173    7191    7200      42    7167    7212    7218    7224      11
+    7167    7212   -7218    7224      12    7173    7167    7212    7215      46
+    7173    7167    7212    7218      47    7179    7173    7167    7212      53
+    7179    7173    7191    7200      55    7191    7173    7167    7212      57
+    7212    7218    7224    7230      59    7212    7218    7224    7269      29
+    7215    7212    7218    7224      31    7218    7224    7230    7239      69
+    7218    7224    7269    7272      35    7218    7224    7269    7275      36
+    7224    7230    7239    7245      71    7224    7230    7239    7257      71
+    7224    7269    7275    7281      11    7224    7269   -7275    7281      12
+    7230    7224    7269    7272      17    7230    7224    7269    7275      18
+    7239    7230    7224    7269      73    7269    7275    7281    7287      59
+    7269    7275    7281    7314      29    7272    7269    7275    7281      31
+    7275    7281    7287    7296      87    7275    7281    7314    7317      35
+    7275    7281    7314    7320      36    7281    7287    7296    7305     112
+    7281    7314    7320    7326      11    7281    7314   -7320    7326      12
+    7287    7281    7314    7317      17    7287    7281    7314    7320      18
+    7287    7296    7305    7308     113    7287    7296    7305    7311     113
+    7296    7287    7281    7314      24    7314    7320    7326    7332      59
+    7314    7320    7326    7386      29    7317    7314    7320    7326      31
+    7320    7326    7332    7341      87    7320    7326    7386    7389      35
+    7320    7326    7386    7392      36    7326    7332    7341    7350      88
+    7326    7386    7392    7398      11    7326    7386   -7392    7398      12
+    7332    7326    7386    7389      17    7332    7326    7386    7392      18
+    7332    7341    7350    7359      90    7341    7332    7326    7386      24
+    7341    7350    7359    7365      92    7350    7359    7365    7368      94
+    7350    7359    7365    7377      94    7386    7392    7398    7404      59
+    7386    7392    7398    7458     273    7389    7386    7392    7398      31
+    7392    7398    7404    7413      87    7392    7398    7458    7461     274
+    7392    7398    7458    7464     274    7398    7404    7413    7422      88
+    7404    7398    7458    7461     277    7404    7398    7458    7464     277
+    7404    7413    7422    7431      90    7413    7404    7398    7458     279
+    7413    7422    7431    7437      92    7422    7431    7437    7440      94
+    7422    7431    7437    7449      94
+%FLAG HBOND_ACOEF
+%FORMAT(5e16.8)            
+
+%FLAG HBOND_BCOEF
+%FORMAT(5e16.8)            
+
+%FLAG HBCUT
+%FORMAT(5e16.8)            
+
+%FLAG AMBER_ATOM_TYPE
+%FORMAT(20a4)              
+NH3 HC  HC  HC  CT1 HB  CT2 HA  HA  CT2 HA  HA  S   CT3 HA  HA  HA  C   O   NH1 
+H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 H   
+CT1 HB  CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 HA  
+HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  
+HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 
+HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 HA  HA  HA  
+CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  
+CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  
+OC  OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NC2 HC  C   
+NC2 HC  HC  NC2 HC  HC  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT3 HA  
+HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  CT3 HA  HA  
+HA  C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  
+S   CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  
+C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  O   NH2 H   H   C   O   NH1 H   CT1 HB  
+CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  S   CT3 HA  HA  
+HA  C   O   N   CP3 HA  HA  CP1 HB  CP2 HA  HA  CP2 HA  HA  C   O   NH1 H   CT1 
+HB  CT2 HA  HA  CY  CA  HP  NY  H   CPT CPT CA  HP  CA  HP  CA  HP  CA  HP  C   
+O   NH1 H   CT1 HB  CT2 HA  HA  CC  O   NH2 H   H   C   O   NH1 H   CT1 HB  CT2 
+HA  HA  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   N   CP3 HA  HA  CP1 HB  
+CP2 HA  HA  CP2 HA  HA  C   O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   
+CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 
+HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 
+H   CT1 HB  CT2 HA  HA  CY  CA  HP  NY  H   CPT CPT CA  HP  CA  HP  CA  HP  CA  
+HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  HP  CA  HP  CA  HP  CA  
+HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NH3 
+HC  HC  HC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NC2 HC  
+C   NC2 HC  HC  NC2 HC  HC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  O   NH2 H   
+H   C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  HA  C   O   NH1 H   CT1 
+HB  CT2 HA  HA  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  
+CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  
+HA  CT2 HA  HA  NH3 HC  HC  HC  C   O   N   CP3 HA  HA  CP1 HB  CP2 HA  HA  CP2 
+HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   
+NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 
+H   CT1 HB  CT2 HA  HA  CT2 HA  HA  S   CT3 HA  HA  HA  C   O   NH1 H   CT2 HB  
+HB  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NC2 HC  C   NC2 
+HC  HC  NC2 HC  HC  C   O   NH1 H   CT1 HB  CT2 HA  HA  NR1 H   CPH1CPH2HR1 NR2 
+CPH1HR3 C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  HA  C   O   NH1 H   
+CT1 HB  CT2 HA  HA  CY  CA  HP  NY  H   CPT CPT CA  HP  CA  HP  CA  HP  CA  HP  
+C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 
+HB  CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  
+HA  CT3 HA  HA  HA  C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  
+HA  CT2 HA  HA  CT2 HA  HA  NC2 HC  C   NC2 HC  HC  NC2 HC  HC  C   O   N   CP3 
+HA  HA  CP1 HB  CP2 HA  HA  CP2 HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 
+HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   N   CP3 HA  HA  CP1 HB  CP2 HA  HA  
+CP2 HA  HA  C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 
+HA  HA  CT2 HA  HA  NC2 HC  C   NC2 HC  HC  NC2 HC  HC  C   O   NH1 H   CT1 HB  
+CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NH3 HC  HC  HC  C   O   NH1 H   
+CT1 HB  CT2 HA  HA  CC  O   NH2 H   H   C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  
+HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  
+HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 
+HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   
+NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  
+HA  CC  O   NH2 H   H   C   O   N   CP3 HA  HA  CP1 HB  CP2 HA  HA  CP2 HA  HA  
+C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  
+HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 
+HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  
+NC2 HC  C   NC2 HC  HC  NC2 HC  HC  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  
+HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  HA  C   
+O   NH1 H   CT1 HB  CT2 HA  HA  CY  CA  HP  NY  H   CPT CPT CA  HP  CA  HP  CA  
+HP  CA  HP  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   
+O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NH3 HC  HC  
+HC  C   O   NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT1 HA  
+CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  
+C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 
+HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  
+CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  
+CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  S   HS  C   O   NH1 H   CT2 
+HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  
+CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   N   CP3 HA  HA  CP1 HB  CP2 HA  
+HA  CP2 HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   
+O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   
+NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  S   CT3 HA  HA  HA  C   O   NH1 H   CT1 
+HB  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  CT3 
+HA  HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT2 HB  HB  C   O   NH1 
+H   CT2 HB  HB  C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  HA  
+CT2 HA  HA  CT2 HA  HA  NC2 HC  C   NC2 HC  HC  NC2 HC  HC  C   O   NH1 H   CT1 
+HB  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  
+CA  CA  HP  CA  HP  CA  OH1 H   CA  HP  CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  
+HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  
+O   NH2 H   H   C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  HP  CA  HP  
+CA  HP  CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 HA  HA  HA  CT3 
+HA  HA  HA  C   O   N   CP3 HA  HA  CP1 HB  CP2 HA  HA  CP2 HA  HA  C   O   NH1 
+H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NH3 HC  HC  HC  C   
+O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  
+HA  CC  O   NH2 H   H   C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  
+HA  CT2 HA  HA  NH3 HC  HC  HC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 
+HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  
+HP  CA  OH1 H   CA  HP  CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 
+HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  
+HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  NR1 H   CPH1CPH2HR1 NR2 CPH1HR3 C   O   
+NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 
+H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   
+O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  
+CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 
+HA  HA  CC  OC  OC  C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  
+HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  HA  C   O   
+NH1 H   CT1 HB  CT2 HA  HA  NR1 H   CPH1CPH2HR1 NR2 CPH1HR3 C   O   NH1 H   CT1 
+HB  CT2 HA  HA  CA  CA  HP  CA  HP  CA  HP  CA  HP  CA  HP  C   O   N   CP3 HA  
+HA  CP1 HB  CP2 HA  HA  CP2 HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  
+OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  HP  CA  OH1 H   CA  HP  
+CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   N   
+CP3 HA  HA  CP1 HB  CP2 HA  HA  CP2 HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  
+CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 
+HB  CT2 HA  HA  CY  CA  HP  NY  H   CPT CPT CA  HP  CA  HP  CA  HP  CA  HP  C   
+O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  
+CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  
+HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  HP  CA  HP  CA  HP  CA  
+HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT2 HA  
+HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  
+HP  CA  HP  CA  HP  CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  NR1 H   CPH1CPH2
+HR1 NR2 CPH1HR3 C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   
+CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   
+NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  
+CC  O   NH2 H   H   C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  O   NH2 H   H   C   
+O   NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT2 HA  HA  NR1 
+H   CPH1CPH2HR1 NR2 CPH1HR3 C   O   NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   
+NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  HP  CA  OH1 H   CA  HP  CA  HP  C   
+O   NH1 H   CT1 HB  CT2 HA  HA  S   HS  C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  
+CA  HP  CA  HP  CA  HP  CA  HP  CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 
+HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  
+CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 HA  HA  HA  CT3 
+HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   
+NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NC2 HC  C   NC2 HC  HC  NC2 
+HC  HC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NC2 HC  C   
+NC2 HC  HC  NC2 HC  HC  CC  OC  OC  
+%FLAG TREE_CHAIN_CLASSIFICATION
+%FORMAT(20a4)              
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+%FLAG JOIN_ARRAY
+%FORMAT(10i8)              
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+modified Bondi radii (mbondi)                                                   
+%FLAG RADII
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+  0.85000000E+00  0.72000000E+00  0.85000000E+00  0.85000000E+00  0.72000000E+00
+  0.85000000E+00  0.85000000E+00  0.79000000E+00  0.85000000E+00  0.72000000E+00
+  0.79000000E+00  0.85000000E+00  0.85000000E+00  0.79000000E+00  0.85000000E+00
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diff -Nru test/chamber/md_engine/dhfr/Run.dhfr_charmm.md test/chamber/md_engine/dhfr/Run.dhfr_charmm.md
--- test/chamber/md_engine/dhfr/Run.dhfr_charmm.md	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr/Run.dhfr_charmm.md	2009-08-11 15:40:54.000000000 -0700
@@ -0,0 +1,32 @@
+#!/bin/csh -f
+
+if( ! $?TESTsander ) set TESTsander = "../../../../exe/sander"
+
+if( ! $?DO_PARALLEL ) then
+        setenv DO_PARALLEL " "
+endif
+
+cat > mdin <<EOF
+ short md
+ &cntrl
+   ntx=1, irest=0,
+   imin=0,nstlim=50,
+   dt=0.002,ntc=2,ntf=2,
+   ntt=1,tempi=300.0,temp0=300.0, 
+   ntpr=1,igb=1,cut=9999.0,ntwx=0,
+   ntwr=0,ntwe=0,ntb=0,
+ /
+EOF
+
+set output = mdout.dhfr_charmm
+
+touch dummy
+$DO_PARALLEL $TESTsander -O -i mdin -c inpcrd -o $output < dummy || goto error
+
+../../../dacdif $output.save $output
+/bin/rm -f mdin restrt mdinfo dummy
+exit(0)
+
+error:
+echo "  ${0}:  Program error"
+exit(1)
diff -Nru test/chamber/md_engine/dhfr/Run.dhfr_charmm.min test/chamber/md_engine/dhfr/Run.dhfr_charmm.min
--- test/chamber/md_engine/dhfr/Run.dhfr_charmm.min	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr/Run.dhfr_charmm.min	2009-08-11 15:40:54.000000000 -0700
@@ -0,0 +1,30 @@
+#!/bin/csh -f
+
+if( ! $?TESTsander ) set TESTsander = "../../../../exe/sander"
+
+if( ! $?DO_PARALLEL ) then
+        setenv DO_PARALLEL " "
+endif
+
+cat > mdin <<EOF
+ short minimization
+ &cntrl
+   ntx=1, irest=0,
+   imin=1, 
+   maxcyc=20,ncyc=10,ntb=0,
+   ntpr=1,igb=1,cut=9999.0
+ /
+EOF
+
+set output = mdout.dhfr_charmm.min
+
+touch dummy
+$DO_PARALLEL $TESTsander -O -i mdin -c inpcrd -o $output < dummy || goto error
+
+../../../dacdif $output.save $output
+/bin/rm -f mdin restrt mdinfo dummy
+exit(0)
+
+error:
+echo "  ${0}:  Program error"
+exit(1)
diff -Nru test/chamber/md_engine/dhfr_cmap/inpcrd test/chamber/md_engine/dhfr_cmap/inpcrd
--- test/chamber/md_engine/dhfr_cmap/inpcrd	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr_cmap/inpcrd	2009-08-11 16:48:03.000000000 -0700
@@ -0,0 +1,1247 @@
+inpcrd generated from psfprm utility:* DHFR GAS PHASE MINIMIZATION              
+ 2489
+  37.8726300  19.6981100  38.9426000  37.9513900  20.2884800  39.8150300
+  38.7681400  19.7728400  38.4230600  37.7055800  18.7172600  39.2387100
+  36.7233500  20.2135400  38.1307000  36.4513600  19.4515700  37.4131300
+  35.5511200  20.4657200  39.1167300  35.4043400  19.5467700  39.7332200
+  35.8181700  21.2895000  39.8173200  34.1840500  20.7895300  38.4845100
+  34.1763300  21.8261400  38.0766800  34.0063600  20.0974500  37.6336000
+  32.8062700  20.5662400  39.6509800  33.1706800  21.9541600  40.7599200
+  32.4390700  22.0104100  41.5936200  33.1232000  22.9155500  40.2056300
+  34.1790500  21.8710000  41.2161800  37.1145000  21.4700000  37.3660000
+  37.9123900  22.2571400  37.8638600  36.6275500  21.6699800  36.1245700
+  35.9945800  21.0395000  35.6807800  36.8785800  22.8795900  35.3514600
+  37.3909800  23.6145700  35.9560300  37.6943900  22.6490800  34.0779300
+  37.1602200  21.9245400  33.4186700  37.8509200  23.9870000  33.3123300
+  38.3812000  24.7355300  33.9380100  36.8676700  24.4078300  33.0139500
+  38.4280500  23.8342000  32.3769100  39.0706100  22.0351700  34.4403400
+  39.5955800  22.7221900  35.1380200  38.9067700  21.0732600  34.9741300
+  39.9749400  21.7537900  33.2345200  40.2643100  22.6942400  32.7208300
+  39.4485600  21.1012500  32.5044800  40.9040100  21.2370400  33.5570200
+  35.5231200  23.4530400  35.0171000  34.7032300  22.8009100  34.3727600
+  35.2483300  24.6692300  35.4977200  35.9352500  25.1971600  36.0095500
+  33.9326200  25.2670400  35.4773400  33.2112400  24.5697500  35.0892400
+  33.4894400  25.7089100  36.8878100  34.1626600  26.5151200  37.2529700
+  32.4463700  26.0956700  36.8476400  33.5530800  24.6248600  37.8142800
+  33.4000600  25.0126100  38.7074500  33.9263700  26.5109000  34.6270800
+  34.7392400  27.4104600  34.8260200  33.0011000  26.6221300  33.6627200
+  32.3408500  25.8821400  33.5015000  32.8274300  27.8397600  32.8853300
+  33.7217500  28.4440200  32.9135500  32.4698400  27.5539700  31.4002300
+  31.7401400  26.7181800  31.3691600  31.9636500  28.4443400  30.9611300
+  33.6627500  27.2220600  30.4695500  34.3257300  28.1192400  30.4359600
+  34.5068000  26.0286400  30.9393100  33.8472000  25.1534800  31.1147400
+  35.0383000  26.2634300  31.8842300  35.2609200  25.7609500  30.1697500
+  33.1636700  26.9605800  29.0403500  32.5808200  27.8266700  28.6620200
+  32.5057000  26.0652000  29.0212200  34.0174600  26.7833600  28.3521900
+  31.7221800  28.6586400  33.5255700  30.7803800  28.1078400  34.0886700
+  31.8136300  30.0001300  33.4750600  32.6167100  30.4579900  33.0900800
+  30.7293300  30.8670400  33.9106500  29.8257800  30.2830000  33.9604200
+  30.9496700  31.4623600  35.3046600  31.0343100  30.5949600  36.0022700
+  32.2723200  32.2518500  35.3731400  32.2397800  33.1179500  34.6766700
+  33.1304800  31.6051800  35.0958100  32.4413100  32.6389700  36.3979400
+  29.7410100  32.3059600  35.7752100  29.7379600  33.2845000  35.2442800
+  28.7993300  31.7813700  35.4912800  29.7171900  32.5346900  37.2897800
+  30.6104600  33.1034600  37.6194300  29.6880200  31.5593100  37.8186800
+  28.8066400  33.1117000  37.5673300  30.4645900  31.9129300  32.8435200
+  31.3908800  32.5093100  32.2922000  29.1851100  32.1211900  32.4777700
+  28.4228900  31.6465000  32.9248100  28.8240300  33.0267100  31.4102700
+  29.5011600  33.8708400  31.4081600  28.8684300  32.2942700  30.0543000
+  28.1427000  31.4527200  30.0409500  29.8800000  31.8739400  29.8851200
+  28.6339800  32.9835700  29.2151400  27.4305300  33.5852200  31.6214600
+  26.6178600  32.9947700  32.3294200  27.1390000  34.7409300  30.9903400
+  27.8128400  35.2039900  30.4248800  25.8333300  35.3619400  30.9872600
+  25.1436700  34.7659300  31.5653000  25.9093800  36.7761500  31.5963900
+  26.5830800  37.4270700  31.0005600  26.3023400  36.7178900  32.6360500
+  24.9036400  37.2416600  31.6406600  25.3164600  35.4042800  29.5533700
+  25.9604500  35.9635300  28.6691500  24.1705100  34.7491900  29.2975200
+  23.6640100  34.3278500  30.0581700  23.6435300  34.4446800  27.9792100
+  24.3279100  34.7653900  27.2045400  23.3598200  32.9162500  27.8681900
+  22.9140000  32.5745300  28.8288300  22.5879000  32.7343200  27.0858100
+  24.5556800  31.9959300  27.5226100  24.9229200  32.2857400  26.5091000
+  25.7373600  32.0842800  28.4949600  25.3920500  31.9143700  29.5377600
+  26.2191200  33.0811000  28.4342700  26.4981300  31.3162200  28.2420900
+  24.0762800  30.5378500  27.4638100  23.2180600  30.4382300  26.7656800
+  23.7362100  30.2103700  28.4696900  24.8949000  29.8662300  27.1316700
+  22.3131100  35.1558100  27.7624700  21.4449500  35.1387800  28.6311600
+  22.0989900  35.7811500  26.5856100  22.8508900  35.8903200  25.9337200
+  20.7946200  36.3004000  26.1910000  20.1893100  36.4861300  27.0704300
+  20.9648700  37.6228100  25.4086200  21.4534600  37.4432000  24.4275800
+  21.6022400  38.3215100  25.9819100  19.9890700  38.1264200  25.2389600
+  20.0375500  35.2983000  25.3214100  20.3075900  34.0966800  25.3322300
+  19.0872400  35.7839700  24.4899600  18.8281500  36.7457700  24.5262200
+  18.4637300  35.0189200  23.4141600  18.0314400  34.1299500  23.8510800
+  17.3451100  35.8148600  22.7388800  17.7600800  36.7768300  22.3558400
+  16.7037500  35.0497600  21.5621400  16.3263200  34.0589900  21.8909500
+  17.4226400  34.8957000  20.7287300  15.8457700  35.6289700  21.1583600
+  16.2594200  36.1271000  23.7896700  16.6635100  36.7127700  24.6393800
+  15.8206700  35.1880800  24.1870700  15.4434400  36.7226600  23.3264200
+  19.5317700  34.5589700  22.4208200  20.5552000  35.2205500  22.2417700
+  19.3654100  33.3435000  21.8533600  18.4556900  32.9331100  21.7964500
+  20.3473900  32.5577500  21.1215700  20.0111600  31.5336700  21.2160900
+  20.3192500  32.8839700  19.6076700  20.4606400  33.9697700  19.4404800
+  21.1075500  32.3228200  19.0673000  18.9867000  32.4721600  18.9903200
+  18.1103600  31.9462300  19.7287300  18.8489400  32.6595500  17.7567800
+  21.7466000  32.5169500  21.7395400  22.7747200  32.4519500  21.0661100
+  21.7922300  32.5123300  23.0890800  20.9356700  32.6539300  23.5821700
+  22.9691500  32.3514600  23.9155200  22.6159100  32.4320700  24.9324300
+  23.6236900  30.9518100  23.7504000  24.1582600  30.9353500  22.7733800
+  24.3704900  30.8146700  24.5613300  22.6329100  29.7663300  23.7774100
+  21.9517200  29.8823000  24.6514900  22.0074700  29.8102000  22.8570500
+  23.2848300  28.3767000  23.8521100  23.7470700  28.2252200  24.8545500
+  22.5272300  27.5796500  23.6823000  24.3739400  28.3368200  22.8214300
+  25.1324600  28.9805200  22.8795600  24.4047500  27.6005400  21.7023000
+  25.3995100  27.8263100  20.8492700  26.1676700  28.3574500  21.1987400
+  25.5995700  27.1207600  20.1370900  23.5568100  26.6189000  21.4463500
+  23.8833600  25.9719300  20.7191100  22.9454700  26.3151900  22.1524200
+  24.0306100  33.4339200  23.7476000  25.2184800  33.1698200  23.9254800
+  23.6456900  34.6759600  23.3951300  22.6808800  34.8620400  23.2027600
+  24.5877000  35.7440700  23.0735900  25.3363100  35.3210800  22.4234500
+  23.8949300  36.8480100  22.2812600  22.9938900  37.1944900  22.8370600
+  24.8219300  38.0487600  22.0318600  25.7549200  37.7147300  21.5298600
+  25.0877700  38.5699400  22.9738800  24.3125900  38.7825800  21.3699400
+  23.4509800  36.2672700  20.9229500  22.7441000  35.4211300  21.0485300
+  24.3282200  35.9078500  20.3445900  22.9349900  37.0485900  20.3244900
+  25.3346500  36.2891000  24.2961700  24.7333300  36.5433600  25.3399000
+  26.6838300  36.4314600  24.1888700  27.1146100  36.2075100  23.3121600
+  27.5821500  36.6925900  25.3169300  26.9919400  36.7112300  26.2246700
+  28.6310100  35.5886400  25.4927800  29.3679900  35.9044600  26.2701200
+  27.9081600  34.3408000  26.0390000  27.1911800  33.9518300  25.2866000
+  27.3382700  34.5959000  26.9578600  28.6332200  33.5411300  26.2856900
+  29.4020700  35.2855000  24.1855300  28.7101100  34.7779900  23.4775500
+  29.7263300  36.2395700  23.7134100  30.6327400  34.3940300  24.3840800
+  30.3396500  33.4184400  24.8261100  31.3639100  34.8915800  25.0546100
+  31.1195700  34.1973900  23.4039600  28.3234300  38.0314300  25.3246500
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+  11.9681900  38.3749200  33.3846100  11.8362800  38.2254400  32.4097300
+  15.4523600  37.2888400  34.0047500  16.1505300  37.4398600  33.0013200
+  15.7496900  36.3146000  34.8935100  15.2435500  36.1752500  35.7425200
+  16.9304900  35.4834300  34.6981300  16.9323000  35.1840400  33.6588500
+  18.2838600  36.2292600  34.9739500  19.1423100  35.5261700  34.9676300
+  18.4449700  36.9709700  34.1637900  18.2657900  36.9885900  36.2733900
+  17.6443200  38.2459900  36.3344300  17.2557900  38.6815800  35.4299200
+  17.4335200  38.8880600  37.5584300  16.8436700  39.7909100  37.5938100
+  17.9525300  38.3296300  38.7260200  17.6719400  38.9127000  39.9753900
+  16.7206200  39.1405900  39.9658900  18.8132600  36.4517600  37.4469000
+  19.2962100  35.4851200  37.4233800  18.6891000  37.1450300  38.6603300
+  19.0765000  36.7189300  39.5701000  16.8837400  34.1687400  35.4712400
+  16.2457800  34.0397200  36.5173900  17.5867400  33.1478100  34.9367400
+  18.0419700  33.2851500  34.0527500  17.8487100  31.8830400  35.6052000
+  17.3816500  31.8774500  36.5793900  17.3497600  30.6529200  34.7891800
+  16.2875500  30.8356700  34.5154700  17.9178000  30.5920800  33.8338000
+  17.4711500  29.0733600  35.7242700  17.6009000  28.2112000  34.7059000
+  19.3454500  31.7411100  35.8035600  20.1263000  32.0349700  34.9011500
+  19.7801400  31.2726900  36.9840900  19.1374400  31.1087800  37.7406200
+  21.1509400  30.9068600  37.2647600  21.8200100  31.3052200  36.5126900
+  21.5567300  31.3738200  38.6811900  20.8799400  30.9286900  39.4363000
+  22.5867000  31.0548200  38.8949800  21.5371400  32.8486000  38.8705300
+  22.2863700  33.6852200  38.0351300  22.8617100  33.2627400  37.2242800
+  22.3125100  35.0662200  38.2544300  22.8843900  35.7024200  37.5934800
+  21.6036600  35.6094500  39.3290100  21.5948300  36.6738900  39.4731700
+  20.8381500  33.4019700  39.9546300  20.2701000  32.7568000  40.6127900
+  20.8765100  34.7787400  40.1893000  20.3259900  35.1931100  41.0201700
+  21.2814600  29.3907900  37.2671600  20.9796900  28.7294300  38.2599600
+  21.7304800  28.7795300  36.1608300  22.0461000  29.3044300  35.3636900
+  21.6487500  27.3409400  36.0087700  21.0445300  26.9319400  36.8063400
+  20.8979000  26.9856800  34.7114800  20.0268800  27.6784200  34.6468300
+  21.5285500  27.1826500  33.8186900  20.4025000  25.5180300  34.7024500
+  20.9989300  24.9111400  33.9917100  20.5260300  25.0734300  35.7143600
+  18.9323600  25.3273700  34.3549900  18.5382500  24.1323700  34.2694000
+  18.1734900  26.3194800  34.2501800  22.9946400  26.6363900  36.0827200
+  23.9929900  27.0621400  35.4985100  23.0595500  25.5267100  36.8459300
+  22.2384200  25.2333800  37.3450400  24.2507700  24.7105400  37.0024400
+  25.0997800  25.2488000  36.6101500  24.5587800  24.3695300  38.4598700
+  23.7680500  23.6900100  38.8559900  25.9251700  23.6505700  38.5276400
+  26.7273500  24.3171200  38.1439400  25.9305800  22.7155600  37.9282900
+  26.1548300  23.3623100  39.5734200  24.5511200  25.6534700  39.3202700
+  25.2457400  26.3890900  38.8598000  23.5263600  26.0941300  39.2858500
+  24.9271900  25.4467700  40.7933800  24.7719100  26.3894600  41.3605400
+  25.9897500  25.1474600  40.8982600  24.2872900  24.6604600  41.2472400
+  24.1267100  23.4156900  36.2152700  23.3489200  22.5277500  36.5645500
+  24.9403100  23.2578300  35.1512500  25.5764300  23.9895100  34.9017200
+  25.0195800  22.0276600  34.3825600  24.2348100  21.3569500  34.6970500
+  24.8864200  22.2249400  32.8487400  25.7491300  22.7956400  32.4525700
+  24.9170100  21.2128200  32.3836500  23.5785700  22.9003500  32.3824900
+  22.7550200  22.5727000  33.0630700  23.6445400  24.4366900  32.4050000
+  24.4694800  24.7962100  31.7554200  23.8000400  24.8249600  33.4320200
+  22.6897500  24.8607100  32.0245200  23.2255700  22.4372800  30.9608100
+  23.1021100  21.3333400  30.9302600  24.0297700  22.7282700  30.2513000
+  22.2736500  22.9084700  30.6332800  26.3366000  21.3311400  34.6712500
+  27.3734000  21.9758800  34.8333400  26.3327700  19.9883500  34.7510000
+  25.4849700  19.4733900  34.5785000  27.5127000  19.1986000  35.0644700
+  28.3905300  19.8287100  35.0691100  27.4074900  18.5045800  36.4511800
+  26.5739700  17.7669300  36.4042500  28.3417700  17.9385100  36.6596600
+  27.1037700  19.4772100  37.6260100  26.8144500  20.4741100  37.2353900
+  26.2398200  19.0839900  38.2008400  28.2309200  19.7053500  38.6142900
+  29.4044100  19.9385900  38.2132200  27.9313400  19.8276000  39.8404500
+  27.7209600  18.1530800  33.9786100  26.7763500  17.6986300  33.3349500
+  28.9881800  17.7736500  33.7279500  29.7358500  18.1974700  34.2393700
+  29.3623700  16.7419400  32.7779500  28.7148600  16.7979500  31.9114600
+  30.8482000  16.9221000  32.3557200  30.9724200  17.9577100  31.9751100
+  31.4623500  16.8296600  33.2806300  31.3943700  15.9127300  31.3166500
+  32.4833400  15.7653000  31.4899600  30.9290900  14.9130200  31.4732800
+  31.1868200  16.2964800  29.8468000  31.4434200  15.4306500  29.1938800
+  30.1361300  16.6074700  29.6436800  32.1308500  17.4350200  29.5880800
+  32.3500400  18.0473100  30.3374300  32.5279200  17.8424000  28.3769300
+  32.2667200  17.1967400  27.2567000  31.7203500  16.3431900  27.3693700
+  31.4715200  17.5828300  26.7450200  33.2386000  18.9648100  28.2981400
+  33.5399100  19.3668100  29.1574900  33.5104600  19.2601800  27.3912800
+  29.2040200  15.3697700  33.4130200  29.6149300  15.1533900  34.5546700
+  28.6138300  14.4214000  32.6708100  28.3261100  14.5972900  31.7318100
+  28.3982700  13.0660700  33.1242300  29.0185700  12.8633000  33.9855900
+  26.9162500  12.8741100  33.5457300  26.7158600  11.7943800  33.7069200
+  26.7803800  13.3702800  34.5349400  25.8683200  13.4994300  32.5933200
+  25.4417200  14.3938900  33.0979900  26.3486200  13.8519300  31.6545600
+  24.7200100  12.5570400  32.2298700  24.2695200  12.1013700  33.1409600
+  23.9340100  13.1002300  31.6590200  25.3893700  11.5003100  31.4089900
+  26.3620800  11.3357800  31.6594500  25.2596300  11.4158700  30.0805900
+  24.1192500  11.6809500  29.4634800  23.3207600  11.7951500  30.0238800
+  24.0340400  11.3805100  28.4839500  26.3368700  11.0877300  29.3798200
+  27.1902200  11.1058200  29.9190100  26.3178900  11.3697800  28.4139600
+  28.8772200  12.0550400  32.0438500  28.0608000  11.2376200  31.5367200
+  30.0990400  12.0729300  31.7314300
diff -Nru test/chamber/md_engine/dhfr_cmap/mdout.dhfr_charmm.min.save test/chamber/md_engine/dhfr_cmap/mdout.dhfr_charmm.min.save
--- test/chamber/md_engine/dhfr_cmap/mdout.dhfr_charmm.min.save	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr_cmap/mdout.dhfr_charmm.min.save	2009-08-11 16:48:03.000000000 -0700
@@ -0,0 +1,368 @@
+
+          -------------------------------------------------------
+          Amber 10 SANDER                              2008
+          -------------------------------------------------------
+
+| PMEMD implementation of SANDER, Release 10
+
+| Run on 08/11/2009 at 16:19:43
+
+  [-O]verwriting output
+
+File Assignments:
+|   MDIN: mdin                                                                  
+|  MDOUT: mdout.dhfr_charmm.min                                                 
+| INPCRD: inpcrd                                                                
+|   PARM: prmtop                                                                
+| RESTRT: restrt                                                                
+|   REFC: refc                                                                  
+|  MDVEL: mdvel                                                                 
+|   MDEN: mden                                                                  
+|  MDCRD: mdcrd                                                                 
+| MDINFO: mdinfo                                                                
+|LOGFILE: logfile                                                               
+
+
+ Here is the input file:
+
+ short minimization                                                            
+ &cntrl                                                                        
+   ntx=1, irest=0,                                                             
+   imin=1,                                                                     
+   maxcyc=20,ncyc=10,ntb=0,                                                    
+   ntpr=1,igb=1,cut=9999.0                                                     
+ /                                                                             
+
+
+ 
+| Conditional Compilation Defines Used:
+| DIRFRC_COMTRANS
+| DIRFRC_EFS
+| DIRFRC_NOVEC
+| MPI
+| SLOW_NONBLOCKING_MPI
+| PUBFFT
+| FFTLOADBAL_2PROC
+
+| New format PARM file being parsed.
+| Version =    1.000 Date = 06/11/03 Time = 12:02:08
+| Force field information read from topology file: 
+|  CHARMM  31       *>>>>>>>>CHARMM22 All-Hydrogen Topology File for Proteins <<  
+|
+|CHARMM: CHARMM force field in use. 
+
+| Note: 1-4 EEL scale factors are being read from the topology file.
+|       SCEE value from cntrl namelist will be ignored.
+
+| Note: 1-4 VDW scale factors are being read from the topology file.
+|       SCNB value from cntrl namelist will be ignored.
+| Duplicated    0 dihedrals
+
+| Duplicated    0 dihedrals
+
+--------------------------------------------------------------------------------
+   1.  RESOURCE   USE: 
+--------------------------------------------------------------------------------
+
+ NATOM  =    2489 NTYPES =      33 NBONH =    1221 MBONA  =    1302
+ NTHETH =    2789 MTHETA =    1772 NPHIH =    4651 MPHIA  =    2349
+ NHPARM =       0 NPARM  =       0 NNB   =   13777 NRES   =     159
+ NBONA  =    1302 NTHETA =    1772 NPHIA =    2349 NUMBND =      66
+ NUMANG =     149 NPTRA  =     279 NATYP =      33 NPHB   =       0
+ IFBOX  =       0 NMXRS  =      25 IFCAP =       0 NEXTRA =       0
+ NCOPY  =       0
+
+ Implicit solvent radii are modified Bondi radii (mbondi)                                                   
+|CHARMM: Reticulating splines.
+--------------------------------------------------------------------------------
+   2.  CONTROL  DATA  FOR  THE  RUN
+--------------------------------------------------------------------------------
+
+* DHFR GAS PHASE MINIMIZATION                                                   
+
+General flags:
+     imin    =       1, nmropt  =       0
+
+Nature and format of input:
+     ntx     =       1, irest   =       0, ntrx    =       1
+
+Nature and format of output:
+     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
+     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
+     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
+
+Potential function:
+     ntf     =       1, ntb     =       0, igb     =       1, nsnb    =      25
+     ipol    =       0, gbsa    =       0, iesp    =       0
+     dielc   =   1.00000, cut     =9999.00000, intdiel =   1.00000
+     saltcon =   0.00000, offset  =   0.09000, gbalpha=    1.00000
+     gbbeta  =   0.00000, gbgamma =   0.00000, surften =   0.00500
+     rdt     =   0.00000, rgbmax  =  25.00000  extdiel =  78.50000
+     alpb  =        0
+     scnb    =   2.00000, scee    =   1.20000
+
+Frozen or restrained atoms:
+     ibelly  =       0, ntr     =       0
+
+Energy minimization:
+     maxcyc  =      20, ncyc    =      10, ntmin   =       1
+     dx0     =   0.01000, drms    =   0.00010
+
+| Intermolecular bonds treatment:
+|     no_intermolecular_bonds =       1
+
+| Energy averages sample interval:
+|     ene_avg_sampling =       1
+
+--------------------------------------------------------------------------------
+   3.  ATOMIC COORDINATES AND VELOCITIES
+--------------------------------------------------------------------------------
+
+inpcrd generated from psfprm utility:* DHFR GAS PHASE MINIMIZATION              
+ begin time read from input coords =     0.000 ps
+
+ 
+ Number of triangulated 3-point waters found:        0
+| Dynamic Memory, Types Used:
+| Reals               88934
+| Integers           328917
+
+| Running AMBER/MPI version on    2 nodes
+
+ 
+--------------------------------------------------------------------------------
+   4.  RESULTS
+--------------------------------------------------------------------------------
+
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      1      -5.3480E+03     2.3696E+00     1.8103E+01     OG1      1154
+
+ BOND    =      147.4716  ANGLE   =      439.9122  DIHED      =      754.0478
+ UB      =       31.8773  IMP     =       18.5859  CMAP       =      -85.1050
+ VDWAALS =    -1009.1558  EEL     =   -10036.4148  EGB        =    -2483.6659
+ 1-4 VDW =      367.0926  1-4 EEL =     6507.3376  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      2      -5.3504E+03     2.1739E+00     1.6157E+01     N         506
+
+ BOND    =      146.4420  ANGLE   =      439.2430  DIHED      =      754.0012
+ UB      =       31.8930  IMP     =       18.3658  CMAP       =      -85.8293
+ VDWAALS =    -1009.3459  EEL     =   -10034.2072  EGB        =    -2485.3672
+ 1-4 VDW =      367.1648  1-4 EEL =     6507.2702  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      3      -5.3529E+03     1.9635E+00     1.5413E+01     N         506
+
+ BOND    =      145.4470  ANGLE   =      438.4977  DIHED      =      753.9511
+ UB      =       31.9140  IMP     =       18.1196  CMAP       =      -86.7155
+ VDWAALS =    -1009.6327  EEL     =   -10031.5661  EGB        =    -2487.3889
+ 1-4 VDW =      367.2501  1-4 EEL =     6507.1844  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      4      -5.3557E+03     1.7474E+00     1.4484E+01     N         506
+
+ BOND    =      144.5546  ANGLE   =      437.6810  DIHED      =      753.9005
+ UB      =       31.9419  IMP     =       17.8549  CMAP       =      -87.7961
+ VDWAALS =    -1010.0683  EEL     =   -10028.4246  EGB        =    -2489.7695
+ 1-4 VDW =      367.3487  1-4 EEL =     6507.0750  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      5      -5.3586E+03     1.5382E+00     1.3331E+01     N         506
+
+ BOND    =      143.8345  ANGLE   =      436.8028  DIHED      =      753.8549
+ UB      =       31.9777  IMP     =       17.5888  CMAP       =      -89.0998
+ VDWAALS =    -1010.7287  EEL     =   -10024.7272  EGB        =    -2492.5297
+ 1-4 VDW =      367.4585  1-4 EEL =     6506.9355  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      6      -5.3617E+03     1.3488E+00     1.2132E+01     OD2      1829
+
+ BOND    =      143.3301  ANGLE   =      435.8766  DIHED      =      753.8226
+ UB      =       32.0213  IMP     =       17.3521  CMAP       =      -90.6373
+ VDWAALS =    -1011.7158  EEL     =   -10020.4455  EGB        =    -2495.6555
+ 1-4 VDW =      367.5721  1-4 EEL =     6506.7604  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      7      -5.3650E+03     1.1849E+00     1.0804E+01     OD2      1829
+
+ BOND    =      143.0265  ANGLE   =      434.9138  DIHED      =      753.8125
+ UB      =       32.0701  IMP     =       17.1844  CMAP       =      -92.3809
+ VDWAALS =    -1013.1419  EEL     =   -10015.5765  EGB        =    -2499.0988
+ 1-4 VDW =      367.6745  1-4 EEL =     6506.5482  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      8      -5.3684E+03     1.0442E+00     9.8596E+00     OE2      2385
+
+ BOND    =      142.8477  ANGLE   =      433.9092  DIHED      =      753.8267
+ UB      =       32.1191  IMP     =       17.1162  CMAP       =      -94.2578
+ VDWAALS =    -1015.0943  EEL     =   -10010.0836  EGB        =    -2502.8314
+ 1-4 VDW =      367.7436  1-4 EEL =     6506.3056  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+      9      -5.3720E+03     9.2476E-01     9.3455E+00     OE2      2385
+
+ BOND    =      142.7030  ANGLE   =      432.8251  DIHED      =      753.8506
+ UB      =       32.1613  IMP     =       17.1394  CMAP       =      -96.1707
+ VDWAALS =    -1017.6042  EEL     =   -10003.8238  EGB        =    -2506.9219
+ 1-4 VDW =      367.7550  1-4 EEL =     6506.0516  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     10      -5.3759E+03     8.2717E-01     8.7991E+00     OE2      2385
+
+ BOND    =      142.5587  ANGLE   =      431.5956  DIHED      =      753.8462
+ UB      =       32.1875  IMP     =       17.1934  CMAP       =      -98.0279
+ VDWAALS =    -1020.6502  EEL     =    -9996.6380  EGB        =    -2511.4857
+ 1-4 VDW =      367.6877  1-4 EEL =     6505.8165  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     11      -5.3801E+03     7.4777E-01     8.2465E+00     OE2      2385
+
+ BOND    =      142.4669  ANGLE   =      430.1677  DIHED      =      753.7647
+ UB      =       32.1846  IMP     =       17.1928  CMAP       =      -99.7706
+ VDWAALS =    -1024.1993  EEL     =    -9988.5454  EGB        =    -2516.5264
+ 1-4 VDW =      367.5257  1-4 EEL =     6505.6310  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     12      -5.3811E+03     7.3252E-01     8.1377E+00     OE2      2385
+
+ BOND    =      142.4569  ANGLE   =      429.8128  DIHED      =      753.7211
+ UB      =       32.1726  IMP     =       17.1678  CMAP       =     -100.1113
+ VDWAALS =    -1025.0467  EEL     =    -9986.6725  EGB        =    -2517.6718
+ 1-4 VDW =      367.4694  1-4 EEL =     6505.6037  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     13      -5.3894E+03     6.1579E-01     7.1230E+00     OE2      2385
+
+ BOND    =      142.4882  ANGLE   =      426.9059  DIHED      =      753.4121
+ UB      =       32.1301  IMP     =       17.0314  CMAP       =     -103.3116
+ VDWAALS =    -1032.7526  EEL     =    -9969.1528  EGB        =    -2528.4448
+ 1-4 VDW =      366.9721  1-4 EEL =     6505.3528  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     14      -5.4041E+03     9.0891E-01     1.1375E+01     CA        615
+
+ BOND    =      144.9337  ANGLE   =      422.9544  DIHED      =      753.9815
+ UB      =       33.2549  IMP     =       18.2589  CMAP       =     -115.9074
+ VDWAALS =    -1059.7772  EEL     =    -9899.2855  EGB        =    -2572.4733
+ 1-4 VDW =      365.5119  1-4 EEL =     6504.4427  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     15      -5.3904E+03     3.8543E+00     1.1169E+02     CA        615
+
+ BOND    =      160.1023  ANGLE   =      420.8653  DIHED      =      746.4628
+ UB      =       31.2532  IMP     =       18.1519  CMAP       =     -110.4791
+ VDWAALS =    -1084.9419  EEL     =    -9836.7226  EGB        =    -2599.9240
+ 1-4 VDW =      361.4985  1-4 EEL =     6503.3183  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     16      -5.4133E+03     1.4283E+00     4.1525E+01     CA        615
+
+ BOND    =      146.6303  ANGLE   =      417.5064  DIHED      =      750.2918
+ UB      =       31.8822  IMP     =       15.2628  CMAP       =     -113.9304
+ VDWAALS =    -1070.4912  EEL     =    -9875.3305  EGB        =    -2582.7564
+ 1-4 VDW =      363.7247  1-4 EEL =     6503.9321  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     17      -5.4173E+03     1.9573E+00     4.8258E+01     C         623
+
+ BOND    =      147.0704  ANGLE   =      421.1544  DIHED      =      747.8914
+ UB      =       31.4013  IMP     =       15.1230  CMAP       =     -115.6777
+ VDWAALS =    -1079.0007  EEL     =    -9855.7115  EGB        =    -2597.5977
+ 1-4 VDW =      363.0901  1-4 EEL =     6504.9312  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     18      -5.4192E+03     1.1394E+00     2.1440E+01     C         623
+
+ BOND    =      144.8949  ANGLE   =      419.0580  DIHED      =      748.6620
+ UB      =       31.4895  IMP     =       15.0060  CMAP       =     -115.0703
+ VDWAALS =    -1076.0785  EEL     =    -9862.7742  EGB        =    -2592.2235
+ 1-4 VDW =      363.2797  1-4 EEL =     6504.5563  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     19      -5.4247E+03     9.0467E-01     2.1672E+01     CA        615
+
+ BOND    =      145.4023  ANGLE   =      417.7199  DIHED      =      748.0666
+ UB      =       31.2672  IMP     =       14.7353  CMAP       =     -117.7042
+ VDWAALS =    -1079.9409  EEL     =    -9854.3067  EGB        =    -2597.9040
+ 1-4 VDW =      363.2873  1-4 EEL =     6504.6424  RESTRAINT  =        0.0000
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     20      -5.4262E+03     1.3560E+00     3.9977E+01     CA        615
+
+ BOND    =      147.5605  ANGLE   =      417.2637  DIHED      =      747.6887
+ UB      =       31.1728  IMP     =       14.7609  CMAP       =     -119.7993
+ VDWAALS =    -1082.9928  EEL     =    -9847.2243  EGB        =    -2602.6838
+ 1-4 VDW =      363.3436  1-4 EEL =     6504.7313  RESTRAINT  =        0.0000
+
+
+  Maximum number of minimization cycles reached.
+
+
+                    FINAL RESULTS
+
+
+
+   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
+     20      -5.4262E+03     1.3560E+00     3.9977E+01     CA        615
+
+ BOND    =      147.5605  ANGLE   =      417.2637  DIHED      =      747.6887
+ UB      =       31.1728  IMP     =       14.7609  CMAP       =     -119.7993
+ VDWAALS =    -1082.9928  EEL     =    -9847.2243  EGB        =    -2602.6838
+ 1-4 VDW =      363.3436  1-4 EEL =     6504.7313  RESTRAINT  =        0.0000
+--------------------------------------------------------------------------------
+   5.  TIMINGS
+--------------------------------------------------------------------------------
+
+|  NonSetup CPU Time in Major Routines, Average for All Tasks:
+|
+|     Routine           Sec        %
+|     ------------------------------
+|     DataDistrib       0.00    0.04
+|     Nonbond          11.63   99.35
+|     Bond              0.00    0.01
+|     Angle             0.01    0.09
+|     Dihedral          0.04    0.38
+|     Shake             0.00    0.00
+|     Other             0.02    0.13
+|     ------------------------------
+|     Total            11.71
+
+|  Generalized Born CPU Time, Average for All Tasks:
+|
+|     Routine                 Sec        %
+|     ------------------------------------
+|     Radii Calc              2.24   19.13
+|     Diagonal Calc           3.87   33.07
+|     Off Diagonal Calc       5.51   47.09
+|     Radii Distrib           0.00    0.03
+|     ---------------------------------
+|     Total                  11.63   99.31
+
+|  Master Setup CPU time:            0.20 seconds
+|  Master NonSetup CPU time:        11.72 seconds
+|  Master Total CPU time:           11.92 seconds     0.00 hours
+
+|  Master Setup wall time:           0    seconds
+|  Master NonSetup wall time:       12    seconds
+|  Master Total wall time:          12    seconds     0.00 hours
diff -Nru test/chamber/md_engine/dhfr_cmap/mdout.dhfr_charmm.save test/chamber/md_engine/dhfr_cmap/mdout.dhfr_charmm.save
--- test/chamber/md_engine/dhfr_cmap/mdout.dhfr_charmm.save	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr_cmap/mdout.dhfr_charmm.save	2009-08-11 16:48:03.000000000 -0700
@@ -0,0 +1,665 @@
+
+          -------------------------------------------------------
+          Amber 10 SANDER                              2008
+          -------------------------------------------------------
+
+| PMEMD implementation of SANDER, Release 10
+
+| Run on 08/11/2009 at 16:18:53
+
+  [-O]verwriting output
+
+File Assignments:
+|   MDIN: mdin                                                                  
+|  MDOUT: mdout.dhfr_charmm                                                     
+| INPCRD: inpcrd                                                                
+|   PARM: prmtop                                                                
+| RESTRT: restrt                                                                
+|   REFC: refc                                                                  
+|  MDVEL: mdvel                                                                 
+|   MDEN: mden                                                                  
+|  MDCRD: mdcrd                                                                 
+| MDINFO: mdinfo                                                                
+|LOGFILE: logfile                                                               
+
+
+ Here is the input file:
+
+ short md                                                                      
+ &cntrl                                                                        
+   ntx=1, irest=0,                                                             
+   imin=0,nstlim=50,                                                           
+   dt=0.002,ntc=2,ntf=2,                                                       
+   ntt=1,tempi=300.0,temp0=300.0,                                              
+   ntpr=1,igb=1,cut=9999.0,ntwx=0,                                             
+   ntwr=0,ntwe=0,ntb=0,                                                        
+ /                                                                             
+
+
+ 
+| Conditional Compilation Defines Used:
+| DIRFRC_COMTRANS
+| DIRFRC_EFS
+| DIRFRC_NOVEC
+| MPI
+| SLOW_NONBLOCKING_MPI
+| PUBFFT
+| FFTLOADBAL_2PROC
+
+| New format PARM file being parsed.
+| Version =    1.000 Date = 06/11/03 Time = 12:02:08
+| Force field information read from topology file: 
+|  CHARMM  31       *>>>>>>>>CHARMM22 All-Hydrogen Topology File for Proteins <<  
+|
+|CHARMM: CHARMM force field in use. 
+
+| Note: 1-4 EEL scale factors are being read from the topology file.
+|       SCEE value from cntrl namelist will be ignored.
+
+| Note: 1-4 VDW scale factors are being read from the topology file.
+|       SCNB value from cntrl namelist will be ignored.
+| Duplicated    0 dihedrals
+
+| Duplicated    0 dihedrals
+
+--------------------------------------------------------------------------------
+   1.  RESOURCE   USE: 
+--------------------------------------------------------------------------------
+
+ NATOM  =    2489 NTYPES =      33 NBONH =    1221 MBONA  =    1302
+ NTHETH =    2789 MTHETA =    1772 NPHIH =    4651 MPHIA  =    2349
+ NHPARM =       0 NPARM  =       0 NNB   =   13777 NRES   =     159
+ NBONA  =    1302 NTHETA =    1772 NPHIA =    2349 NUMBND =      66
+ NUMANG =     149 NPTRA  =     279 NATYP =      33 NPHB   =       0
+ IFBOX  =       0 NMXRS  =      25 IFCAP =       0 NEXTRA =       0
+ NCOPY  =       0
+
+ Implicit solvent radii are modified Bondi radii (mbondi)                                                   
+|CHARMM: Reticulating splines.
+--------------------------------------------------------------------------------
+   2.  CONTROL  DATA  FOR  THE  RUN
+--------------------------------------------------------------------------------
+
+* DHFR GAS PHASE MINIMIZATION                                                   
+
+General flags:
+     imin    =       0, nmropt  =       0
+
+Nature and format of input:
+     ntx     =       1, irest   =       0, ntrx    =       1
+
+Nature and format of output:
+     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =       0
+     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
+     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
+
+Potential function:
+     ntf     =       2, ntb     =       0, igb     =       1, nsnb    =      25
+     ipol    =       0, gbsa    =       0, iesp    =       0
+     dielc   =   1.00000, cut     =9999.00000, intdiel =   1.00000
+     saltcon =   0.00000, offset  =   0.09000, gbalpha=    1.00000
+     gbbeta  =   0.00000, gbgamma =   0.00000, surften =   0.00500
+     rdt     =   0.00000, rgbmax  =  25.00000  extdiel =  78.50000
+     alpb  =        0
+     scnb    =   2.00000, scee    =   1.20000
+
+Frozen or restrained atoms:
+     ibelly  =       0, ntr     =       0
+
+Molecular dynamics:
+     nstlim  =        50, nscm    =      1000, nrespa  =         1
+     t       =   0.00000, dt      =   0.00200, vlimit  =  20.00000
+
+Berendsen (weak-coupling) temperature regulation:
+     temp0   = 300.00000, tempi   = 300.00000, tautp   =   1.00000
+
+SHAKE:
+     ntc     =       2, jfastw  =       0
+     tol     =   0.00001
+
+| Intermolecular bonds treatment:
+|     no_intermolecular_bonds =       1
+
+| Energy averages sample interval:
+|     ene_avg_sampling =       1
+
+--------------------------------------------------------------------------------
+   3.  ATOMIC COORDINATES AND VELOCITIES
+--------------------------------------------------------------------------------
+
+inpcrd generated from psfprm utility:* DHFR GAS PHASE MINIMIZATION              
+ begin time read from input coords =     0.000 ps
+
+ 
+ Number of triangulated 3-point waters found:        0
+| Dynamic Memory, Types Used:
+| Reals               97039
+| Integers           331414
+
+| Running AMBER/MPI version on    2 nodes
+
+ 
+--------------------------------------------------------------------------------
+   4.  RESULTS
+--------------------------------------------------------------------------------
+
+
+ NSTEP =        0   TIME(PS) =       0.000  TEMP(K) =   359.72  PRESS =     0.0
+ Etot   =     -3135.7721  EKtot   =      2230.2661  EPtot      =     -5366.0381
+ BOND   =       129.4500  ANGLE   =       439.9122  DIHED      =       754.0478
+ UB     =        31.8773  IMP     =        18.5859  CMAP       =       -85.1050
+ 1-4 NB =       367.0926  1-4 EEL =      6507.3376  VDWAALS    =     -1009.1558
+ EELEC  =    -10036.4148  EGB     =     -2483.6659  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        1   TIME(PS) =       0.002  TEMP(K) =   317.05  PRESS =     0.0
+ Etot   =     -3400.3455  EKtot   =      1965.6926  EPtot      =     -5366.0381
+ BOND   =       129.4500  ANGLE   =       439.9122  DIHED      =       754.0478
+ UB     =        31.8773  IMP     =        18.5859  CMAP       =       -85.1050
+ 1-4 NB =       367.0926  1-4 EEL =      6507.3376  VDWAALS    =     -1009.1558
+ EELEC  =    -10036.4148  EGB     =     -2483.6659  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        2   TIME(PS) =       0.004  TEMP(K) =   264.27  PRESS =     0.0
+ Etot   =     -3452.7664  EKtot   =      1638.4866  EPtot      =     -5091.2531
+ BOND   =       200.8616  ANGLE   =       575.6171  DIHED      =       762.2337
+ UB     =        52.1000  IMP     =        23.6305  CMAP       =       -87.8451
+ 1-4 NB =       370.1888  1-4 EEL =      6492.0451  VDWAALS    =     -1003.7574
+ EELEC  =     -9976.6867  EGB     =     -2499.6407  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        3   TIME(PS) =       0.006  TEMP(K) =   184.74  PRESS =     0.0
+ Etot   =     -3424.8454  EKtot   =      1145.3811  EPtot      =     -4570.2265
+ BOND   =       339.3558  ANGLE   =       857.6220  DIHED      =       784.8879
+ UB     =        94.9674  IMP     =        38.7811  CMAP       =       -91.8170
+ 1-4 NB =       379.5178  1-4 EEL =      6478.8709  VDWAALS    =      -994.8831
+ EELEC  =     -9942.5543  EGB     =     -2514.9751  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        4   TIME(PS) =       0.008  TEMP(K) =   131.33  PRESS =     0.0
+ Etot   =     -3409.6507  EKtot   =       814.2808  EPtot      =     -4223.9315
+ BOND   =       418.8648  ANGLE   =      1028.9235  DIHED      =       809.7468
+ UB     =       129.6380  IMP     =        57.3153  CMAP       =       -96.5477
+ 1-4 NB =       387.3005  1-4 EEL =      6468.5925  VDWAALS    =      -987.5324
+ EELEC  =     -9907.2147  EGB     =     -2533.0180  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        5   TIME(PS) =       0.010  TEMP(K) =   136.56  PRESS =     0.0
+ Etot   =     -3420.5462  EKtot   =       846.6814  EPtot      =     -4267.2276
+ BOND   =       393.1145  ANGLE   =       971.3201  DIHED      =       826.2677
+ UB     =       134.4456  IMP     =        71.5940  CMAP       =      -101.5021
+ 1-4 NB =       388.4022  1-4 EEL =      6462.3654  VDWAALS    =      -985.3140
+ EELEC  =     -9877.7543  EGB     =     -2550.1666  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        6   TIME(PS) =       0.012  TEMP(K) =   173.51  PRESS =     0.0
+ Etot   =     -3439.7874  EKtot   =      1075.7501  EPtot      =     -4515.5374
+ BOND   =       328.2149  ANGLE   =       802.4077  DIHED      =       831.2635
+ UB     =       113.6426  IMP     =        76.8680  CMAP       =      -106.2044
+ 1-4 NB =       385.5252  1-4 EEL =      6460.2111  VDWAALS    =      -986.6742
+ EELEC  =     -9856.4678  EGB     =     -2564.3241  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        7   TIME(PS) =       0.014  TEMP(K) =   194.42  PRESS =     0.0
+ Etot   =     -3444.7293  EKtot   =      1205.4007  EPtot      =     -4650.1300
+ BOND   =       305.1653  ANGLE   =       722.8863  DIHED      =       827.9983
+ UB     =        89.5347  IMP     =        72.8889  CMAP       =      -110.1517
+ 1-4 NB =       384.8591  1-4 EEL =      6461.6023  VDWAALS    =      -987.4222
+ EELEC  =     -9842.9413  EGB     =     -2574.5496  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        8   TIME(PS) =       0.016  TEMP(K) =   183.03  PRESS =     0.0
+ Etot   =     -3432.3833  EKtot   =      1134.8046  EPtot      =     -4567.1879
+ BOND   =       326.2639  ANGLE   =       801.6051  DIHED      =       821.4955
+ UB     =        80.8290  IMP     =        62.9793  CMAP       =      -112.9433
+ 1-4 NB =       389.0807  1-4 EEL =      6465.8286  VDWAALS    =      -985.4267
+ EELEC  =     -9836.3345  EGB     =     -2580.5655  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =        9   TIME(PS) =       0.018  TEMP(K) =   162.24  PRESS =     0.0
+ Etot   =     -3419.0270  EKtot   =      1005.8955  EPtot      =     -4424.9225
+ BOND   =       336.7286  ANGLE   =       930.3633  DIHED      =       815.3555
+ UB     =        88.4711  IMP     =        51.8850  CMAP       =      -114.4823
+ 1-4 NB =       395.4989  1-4 EEL =      6471.8704  VDWAALS    =      -982.3546
+ EELEC  =     -9835.2009  EGB     =     -2583.0575  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   158.56  PRESS =     0.0
+ Etot   =     -3418.1049  EKtot   =       983.0503  EPtot      =     -4401.1552
+ BOND   =       312.9429  ANGLE   =       969.0806  DIHED      =       811.7753
+ UB     =        99.9843  IMP     =        43.7042  CMAP       =      -115.0019
+ 1-4 NB =       399.5421  1-4 EEL =      6478.3813  VDWAALS    =      -981.1747
+ EELEC  =     -9836.4653  EGB     =     -2583.9241  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       11   TIME(PS) =       0.022  TEMP(K) =   171.57  PRESS =     0.0
+ Etot   =     -3425.9530  EKtot   =      1063.7211  EPtot      =     -4489.6741
+ BOND   =       291.1874  ANGLE   =       897.7671  DIHED      =       812.2201
+ UB     =       104.3111  IMP     =        40.5730  CMAP       =      -114.9446
+ 1-4 NB =       399.4149  1-4 EEL =      6484.1869  VDWAALS    =      -982.7132
+ EELEC  =     -9836.0356  EGB     =     -2585.6412  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       12   TIME(PS) =       0.024  TEMP(K) =   180.78  PRESS =     0.0
+ Etot   =     -3429.9324  EKtot   =      1120.8248  EPtot      =     -4550.7572
+ BOND   =       308.0164  ANGLE   =       815.9960  DIHED      =       817.0097
+ UB     =       101.2496  IMP     =        42.2913  CMAP       =      -114.8567
+ 1-4 NB =       397.0773  1-4 EEL =      6488.8405  VDWAALS    =      -985.3992
+ EELEC  =     -9830.9867  EGB     =     -2589.9954  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       13   TIME(PS) =       0.026  TEMP(K) =   173.56  PRESS =     0.0
+ Etot   =     -3424.5095  EKtot   =      1076.0734  EPtot      =     -4500.5829
+ BOND   =       345.6134  ANGLE   =       817.6520  DIHED      =       824.4588
+ UB     =        98.1188  IMP     =        46.8410  CMAP       =      -115.2420
+ 1-4 NB =       395.4574  1-4 EEL =      6492.5954  VDWAALS    =      -987.6515
+ EELEC  =     -9821.3224  EGB     =     -2597.1037  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       14   TIME(PS) =       0.028  TEMP(K) =   158.02  PRESS =     0.0
+ Etot   =     -3415.7853  EKtot   =       979.7212  EPtot      =     -4395.5065
+ BOND   =       357.7631  ANGLE   =       894.0687  DIHED      =       830.9329
+ UB     =        99.8567  IMP     =        51.5781  CMAP       =      -116.3535
+ 1-4 NB =       395.6849  1-4 EEL =      6495.6853  VDWAALS    =      -989.7269
+ EELEC  =     -9809.3650  EGB     =     -2605.6308  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       15   TIME(PS) =       0.030  TEMP(K) =   150.11  PRESS =     0.0
+ Etot   =     -3411.8214  EKtot   =       930.6943  EPtot      =     -4342.5156
+ BOND   =       333.4473  ANGLE   =       960.8199  DIHED      =       832.8515
+ UB     =       103.7694  IMP     =        54.5290  CMAP       =      -118.1132
+ 1-4 NB =       396.8436  1-4 EEL =      6497.6733  VDWAALS    =      -993.0568
+ EELEC  =     -9797.3204  EGB     =     -2613.9593  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       16   TIME(PS) =       0.032  TEMP(K) =   155.58  PRESS =     0.0
+ Etot   =     -3413.4378  EKtot   =       964.6097  EPtot      =     -4378.0475
+ BOND   =       307.3286  ANGLE   =       956.5376  DIHED      =       829.5362
+ UB     =       103.5554  IMP     =        55.0978  CMAP       =      -120.2373
+ 1-4 NB =       397.5671  1-4 EEL =      6497.7286  VDWAALS    =      -998.1925
+ EELEC  =     -9785.8021  EGB     =     -2621.1668  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       17   TIME(PS) =       0.034  TEMP(K) =   167.17  PRESS =     0.0
+ Etot   =     -3415.9228  EKtot   =      1036.4805  EPtot      =     -4452.4033
+ BOND   =       308.5377  ANGLE   =       899.0712  DIHED      =       824.0689
+ UB     =        97.1334  IMP     =        53.9401  CMAP       =      -122.4544
+ 1-4 NB =       397.3154  1-4 EEL =      6495.5298  VDWAALS    =     -1003.9975
+ EELEC  =     -9774.5487  EGB     =     -2626.9989  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       18   TIME(PS) =       0.036  TEMP(K) =   174.91  PRESS =     0.0
+ Etot   =     -3415.8565  EKtot   =      1084.4378  EPtot      =     -4500.2943
+ BOND   =       324.7548  ANGLE   =       852.4874  DIHED      =       821.0065
+ UB     =        89.4656  IMP     =        52.3010  CMAP       =      -124.5860
+ 1-4 NB =       396.4419  1-4 EEL =      6491.7362  VDWAALS    =     -1008.8642
+ EELEC  =     -9763.6159  EGB     =     -2631.4216  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       19   TIME(PS) =       0.038  TEMP(K) =   174.61  PRESS =     0.0
+ Etot   =     -3413.2966  EKtot   =      1082.5697  EPtot      =     -4495.8663
+ BOND   =       328.6156  ANGLE   =       857.1140  DIHED      =       822.8771
+ UB     =        87.5762  IMP     =        51.2149  CMAP       =      -126.5796
+ 1-4 NB =       395.8587  1-4 EEL =      6487.5143  VDWAALS    =     -1012.2139
+ EELEC  =     -9753.1828  EGB     =     -2634.6608  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       20   TIME(PS) =       0.040  TEMP(K) =   168.48  PRESS =     0.0
+ Etot   =     -3409.4471  EKtot   =      1044.5520  EPtot      =     -4453.9992
+ BOND   =       320.7675  ANGLE   =       896.3788  DIHED      =       828.3201
+ UB     =        93.2679  IMP     =        50.9265  CMAP       =      -128.6217
+ 1-4 NB =       396.3344  1-4 EEL =      6483.7143  VDWAALS    =     -1014.9973
+ EELEC  =     -9742.6015  EGB     =     -2637.4882  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       21   TIME(PS) =       0.042  TEMP(K) =   162.19  PRESS =     0.0
+ Etot   =     -3405.4050  EKtot   =      1005.5612  EPtot      =     -4410.9663
+ BOND   =       325.0723  ANGLE   =       921.3681  DIHED      =       833.3663
+ UB     =       101.2256  IMP     =        50.9279  CMAP       =      -130.9120
+ 1-4 NB =       397.5643  1-4 EEL =      6480.7182  VDWAALS    =     -1018.6780
+ EELEC  =     -9730.5411  EGB     =     -2641.0777  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       22   TIME(PS) =       0.044  TEMP(K) =   161.60  PRESS =     0.0
+ Etot   =     -3402.8957  EKtot   =      1001.9220  EPtot      =     -4404.8176
+ BOND   =       347.4150  ANGLE   =       900.2403  DIHED      =       834.7098
+ UB     =       104.3724  IMP     =        50.5403  CMAP       =      -133.4050
+ 1-4 NB =       398.5731  1-4 EEL =      6479.0410  VDWAALS    =     -1023.5268
+ EELEC  =     -9716.3834  EGB     =     -2646.3943  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       23   TIME(PS) =       0.046  TEMP(K) =   168.38  PRESS =     0.0
+ Etot   =     -3403.5254  EKtot   =      1043.9926  EPtot      =     -4447.5180
+ BOND   =       363.0733  ANGLE   =       847.6569  DIHED      =       832.1134
+ UB     =       100.7037  IMP     =        49.5082  CMAP       =      -135.9283
+ 1-4 NB =       398.9778  1-4 EEL =      6479.6665  VDWAALS    =     -1028.6159
+ EELEC  =     -9701.0786  EGB     =     -2653.5949  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       24   TIME(PS) =       0.048  TEMP(K) =   176.97  PRESS =     0.0
+ Etot   =     -3405.8828  EKtot   =      1097.2024  EPtot      =     -4503.0852
+ BOND   =       351.8744  ANGLE   =       811.3014  DIHED      =       828.2005
+ UB     =        94.5997  IMP     =        48.2637  CMAP       =      -138.3831
+ 1-4 NB =       399.0381  1-4 EEL =      6483.5553  VDWAALS    =     -1033.0223
+ EELEC  =     -9686.3630  EGB     =     -2662.1499  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       25   TIME(PS) =       0.050  TEMP(K) =   178.52  PRESS =     0.0
+ Etot   =     -3405.5092  EKtot   =      1106.8280  EPtot      =     -4512.3372
+ BOND   =       328.2472  ANGLE   =       826.0655  DIHED      =       826.2307
+ UB     =        91.8163  IMP     =        47.7582  CMAP       =      -140.6488
+ 1-4 NB =       398.8129  1-4 EEL =      6490.8901  VDWAALS    =     -1036.6979
+ EELEC  =     -9673.3951  EGB     =     -2671.4163  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       26   TIME(PS) =       0.052  TEMP(K) =   170.77  PRESS =     0.0
+ Etot   =     -3400.2638  EKtot   =      1058.7829  EPtot      =     -4459.0466
+ BOND   =       321.6383  ANGLE   =       876.5762  DIHED      =       827.7720
+ UB     =        93.7780  IMP     =        48.8481  CMAP       =      -142.5447
+ 1-4 NB =       397.9081  1-4 EEL =      6500.8532  VDWAALS    =     -1040.4633
+ EELEC  =     -9662.4510  EGB     =     -2680.9617  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       27   TIME(PS) =       0.054  TEMP(K) =   162.16  PRESS =     0.0
+ Etot   =     -3394.0118  EKtot   =      1005.3691  EPtot      =     -4399.3809
+ BOND   =       335.9148  ANGLE   =       909.3268  DIHED      =       831.9998
+ UB     =        96.9016  IMP     =        51.6183  CMAP       =      -143.9368
+ 1-4 NB =       395.9427  1-4 EEL =      6511.9473  VDWAALS    =     -1045.1999
+ EELEC  =     -9653.5148  EGB     =     -2690.3806  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       28   TIME(PS) =       0.056  TEMP(K) =   162.93  PRESS =     0.0
+ Etot   =     -3392.5404  EKtot   =      1010.1588  EPtot      =     -4402.6992
+ BOND   =       346.0043  ANGLE   =       888.2229  DIHED      =       836.8803
+ UB     =        97.0989  IMP     =        55.1724  CMAP       =      -144.8087
+ 1-4 NB =       392.9198  1-4 EEL =      6522.4157  VDWAALS    =     -1050.8968
+ EELEC  =     -9646.5456  EGB     =     -2699.1623  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       29   TIME(PS) =       0.058  TEMP(K) =   172.54  PRESS =     0.0
+ Etot   =     -3396.0928  EKtot   =      1069.7777  EPtot      =     -4465.8705
+ BOND   =       335.2090  ANGLE   =       835.4104  DIHED      =       840.7930
+ UB     =        94.2925  IMP     =        58.0023  CMAP       =      -145.2543
+ 1-4 NB =       389.5390  1-4 EEL =      6530.6412  VDWAALS    =     -1056.3861
+ EELEC  =     -9641.1760  EGB     =     -2706.9415  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       30   TIME(PS) =       0.060  TEMP(K) =   179.53  PRESS =     0.0
+ Etot   =     -3398.4636  EKtot   =      1113.0818  EPtot      =     -4511.5454
+ BOND   =       318.7152  ANGLE   =       809.2172  DIHED      =       842.9854
+ UB     =        92.1441  IMP     =        58.6482  CMAP       =      -145.4571
+ 1-4 NB =       387.2024  1-4 EEL =      6535.4533  VDWAALS    =     -1060.2342
+ EELEC  =     -9636.3718  EGB     =     -2713.8481  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       31   TIME(PS) =       0.062  TEMP(K) =   175.29  PRESS =     0.0
+ Etot   =     -3394.5983  EKtot   =      1086.8039  EPtot      =     -4481.4022
+ BOND   =       320.6619  ANGLE   =       840.4528  DIHED      =       843.0016
+ UB     =        93.6468  IMP     =        56.3328  CMAP       =      -145.6229
+ 1-4 NB =       386.9221  1-4 EEL =      6536.3334  VDWAALS    =     -1062.1498
+ EELEC  =     -9630.6127  EGB     =     -2720.3681  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       32   TIME(PS) =       0.064  TEMP(K) =   165.06  PRESS =     0.0
+ Etot   =     -3387.0953  EKtot   =      1023.3894  EPtot      =     -4410.4847
+ BOND   =       339.5191  ANGLE   =       897.0430  DIHED      =       840.5741
+ UB     =        97.7338  IMP     =        51.4148  CMAP       =      -145.8472
+ 1-4 NB =       388.3356  1-4 EEL =      6533.5527  VDWAALS    =     -1063.2666
+ EELEC  =     -9622.7941  EGB     =     -2726.7498  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       33   TIME(PS) =       0.066  TEMP(K) =   161.94  PRESS =     0.0
+ Etot   =     -3383.2048  EKtot   =      1004.0385  EPtot      =     -4387.2433
+ BOND   =       351.2847  ANGLE   =       917.4032  DIHED      =       836.3694
+ UB     =       100.6551  IMP     =        45.4735  CMAP       =      -146.0820
+ 1-4 NB =       390.1733  1-4 EEL =      6528.1869  VDWAALS    =     -1064.9800
+ EELEC  =     -9613.1103  EGB     =     -2732.6170  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       34   TIME(PS) =       0.068  TEMP(K) =   170.84  PRESS =     0.0
+ Etot   =     -3385.9261  EKtot   =      1059.2153  EPtot      =     -4445.1414
+ BOND   =       343.6848  ANGLE   =       878.0696  DIHED      =       832.4338
+ UB     =       100.3747  IMP     =        40.7702  CMAP       =      -146.2311
+ 1-4 NB =       391.6908  1-4 EEL =      6521.9998  VDWAALS    =     -1067.6586
+ EELEC  =     -9602.9986  EGB     =     -2737.2767  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       35   TIME(PS) =       0.070  TEMP(K) =   182.04  PRESS =     0.0
+ Etot   =     -3390.2440  EKtot   =      1128.6702  EPtot      =     -4518.9142
+ BOND   =       331.4593  ANGLE   =       821.3845  DIHED      =       831.3755
+ UB     =        98.7986  IMP     =        39.2020  CMAP       =      -146.2912
+ 1-4 NB =       393.1856  1-4 EEL =      6517.1543  VDWAALS    =     -1070.5273
+ EELEC  =     -9594.2583  EGB     =     -2740.3973  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       36   TIME(PS) =       0.072  TEMP(K) =   182.55  PRESS =     0.0
+ Etot   =     -3389.1574  EKtot   =      1131.8043  EPtot      =     -4520.9616
+ BOND   =       333.0799  ANGLE   =       809.8240  DIHED      =       834.5615
+ UB     =        99.2361  IMP     =        41.3948  CMAP       =      -146.3942
+ 1-4 NB =       395.0424  1-4 EEL =      6515.7043  VDWAALS    =     -1072.7328
+ EELEC  =     -9588.2349  EGB     =     -2742.4428  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       37   TIME(PS) =       0.074  TEMP(K) =   171.53  PRESS =     0.0
+ Etot   =     -3382.1259  EKtot   =      1063.4861  EPtot      =     -4445.6121
+ BOND   =       344.6261  ANGLE   =       855.4262  DIHED      =       840.8748
+ UB     =       102.2101  IMP     =        46.4943  CMAP       =      -146.6464
+ 1-4 NB =       396.7836  1-4 EEL =      6518.9479  VDWAALS    =     -1074.5128
+ EELEC  =     -9585.5120  EGB     =     -2744.3038  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       38   TIME(PS) =       0.076  TEMP(K) =   161.28  PRESS =     0.0
+ Etot   =     -3375.6001  EKtot   =       999.9438  EPtot      =     -4375.5439
+ BOND   =       347.3806  ANGLE   =       904.8957  DIHED      =       847.4794
+ UB     =       104.6400  IMP     =        52.6415  CMAP       =      -147.0074
+ 1-4 NB =       397.2080  1-4 EEL =      6526.8533  VDWAALS    =     -1077.1078
+ EELEC  =     -9585.8093  EGB     =     -2746.7178  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       39   TIME(PS) =       0.078  TEMP(K) =   162.91  PRESS =     0.0
+ Etot   =     -3375.0552  EKtot   =      1010.0278  EPtot      =     -4385.0830
+ BOND   =       335.5038  ANGLE   =       899.5039  DIHED      =       851.9707
+ UB     =       103.2681  IMP     =        57.7772  CMAP       =      -147.3573
+ 1-4 NB =       395.5494  1-4 EEL =      6537.9648  VDWAALS    =     -1081.2677
+ EELEC  =     -9588.0208  EGB     =     -2749.9753  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       40   TIME(PS) =       0.080  TEMP(K) =   174.10  PRESS =     0.0
+ Etot   =     -3378.8375  EKtot   =      1079.4132  EPtot      =     -4458.2507
+ BOND   =       323.5878  ANGLE   =       841.5520  DIHED      =       853.8379
+ UB     =        98.3294  IMP     =        60.3377  CMAP       =      -147.7112
+ 1-4 NB =       392.5333  1-4 EEL =      6549.9273  VDWAALS    =     -1086.1830
+ EELEC  =     -9590.3749  EGB     =     -2754.0871  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       41   TIME(PS) =       0.082  TEMP(K) =   182.75  PRESS =     0.0
+ Etot   =     -3380.8017  EKtot   =      1133.0573  EPtot      =     -4513.8591
+ BOND   =       325.5048  ANGLE   =       791.7235  DIHED      =       854.1535
+ UB     =        93.4325  IMP     =        59.6327  CMAP       =      -148.2342
+ 1-4 NB =       389.7721  1-4 EEL =      6560.1968  VDWAALS    =     -1090.3853
+ EELEC  =     -9590.5590  EGB     =     -2759.0965  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       42   TIME(PS) =       0.084  TEMP(K) =   180.79  PRESS =     0.0
+ Etot   =     -3377.5753  EKtot   =      1120.8936  EPtot      =     -4498.4689
+ BOND   =       336.2647  ANGLE   =       802.0985  DIHED      =       854.1001
+ UB     =        91.9593  IMP     =        56.0153  CMAP       =      -149.0107
+ 1-4 NB =       388.1476  1-4 EEL =      6566.5617  VDWAALS    =     -1093.2825
+ EELEC  =     -9586.2055  EGB     =     -2765.1172  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       43   TIME(PS) =       0.086  TEMP(K) =   171.93  PRESS =     0.0
+ Etot   =     -3371.6261  EKtot   =      1065.9813  EPtot      =     -4437.6074
+ BOND   =       341.3547  ANGLE   =       860.8811  DIHED      =       853.8450
+ UB     =        93.8944  IMP     =        50.8535  CMAP       =      -149.9732
+ 1-4 NB =       387.2454  1-4 EEL =      6567.5545  VDWAALS    =     -1095.3543
+ EELEC  =     -9576.1052  EGB     =     -2771.8034  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       44   TIME(PS) =       0.088  TEMP(K) =   166.21  PRESS =     0.0
+ Etot   =     -3367.7772  EKtot   =      1030.5324  EPtot      =     -4398.3097
+ BOND   =       337.5581  ANGLE   =       907.4273  DIHED      =       852.8443
+ UB     =        96.2270  IMP     =        46.0913  CMAP       =      -151.0337
+ 1-4 NB =       386.3431  1-4 EEL =      6562.7939  VDWAALS    =     -1097.1443
+ EELEC  =     -9561.1836  EGB     =     -2778.2331  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       45   TIME(PS) =       0.090  TEMP(K) =   169.02  PRESS =     0.0
+ Etot   =     -3367.9722  EKtot   =      1047.9158  EPtot      =     -4415.8879
+ BOND   =       334.7943  ANGLE   =       897.9697  DIHED      =       850.9920
+ UB     =        96.2466  IMP     =        43.4335  CMAP       =      -152.1685
+ 1-4 NB =       385.5688  1-4 EEL =      6553.1624  VDWAALS    =     -1098.5104
+ EELEC  =     -9544.0021  EGB     =     -2783.3744  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       46   TIME(PS) =       0.092  TEMP(K) =   176.41  PRESS =     0.0
+ Etot   =     -3369.9532  EKtot   =      1093.7451  EPtot      =     -4463.6983
+ BOND   =       338.8131  ANGLE   =       850.5251  DIHED      =       849.1283
+ UB     =        94.1973  IMP     =        43.7013  CMAP       =      -153.3756
+ 1-4 NB =       385.6697  1-4 EEL =      6540.5981  VDWAALS    =     -1098.9009
+ EELEC  =     -9527.2307  EGB     =     -2786.8240  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       47   TIME(PS) =       0.094  TEMP(K) =   180.29  PRESS =     0.0
+ Etot   =     -3370.0404  EKtot   =      1117.8311  EPtot      =     -4487.8715
+ BOND   =       342.5299  ANGLE   =       822.3498  DIHED      =       848.3081
+ UB     =        92.5978  IMP     =        46.7159  CMAP       =      -154.5897
+ 1-4 NB =       386.7484  1-4 EEL =      6527.5935  VDWAALS    =     -1098.2967
+ EELEC  =     -9512.7188  EGB     =     -2789.1096  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       48   TIME(PS) =       0.096  TEMP(K) =   176.98  PRESS =     0.0
+ Etot   =     -3366.7186  EKtot   =      1097.2633  EPtot      =     -4463.9819
+ BOND   =       338.0456  ANGLE   =       846.3846  DIHED      =       848.7062
+ UB     =        93.1992  IMP     =        51.4557  CMAP       =      -155.6989
+ 1-4 NB =       387.8014  1-4 EEL =      6516.5286  VDWAALS    =     -1097.6065
+ EELEC  =     -9501.5098  EGB     =     -2791.2881  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       49   TIME(PS) =       0.098  TEMP(K) =   170.58  PRESS =     0.0
+ Etot   =     -3361.9111  EKtot   =      1057.6115  EPtot      =     -4419.5226
+ BOND   =       329.1316  ANGLE   =       896.6553  DIHED      =       849.4941
+ UB     =        95.1173  IMP     =        56.2926  CMAP       =      -156.6416
+ 1-4 NB =       387.5485  1-4 EEL =      6508.9992  VDWAALS    =     -1097.8753
+ EELEC  =     -9493.9340  EGB     =     -2794.3103  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+ NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =   168.57  PRESS =     0.0
+ Etot   =     -3358.9683  EKtot   =      1045.1160  EPtot      =     -4404.0843
+ BOND   =       325.1616  ANGLE   =       919.3149  DIHED      =       849.7796
+ UB     =        96.1837  IMP     =        59.4564  CMAP       =      -157.4571
+ 1-4 NB =       385.5522  1-4 EEL =      6505.3047  VDWAALS    =     -1099.3707
+ EELEC  =     -9489.2226  EGB     =     -2798.7871  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+      A V E R A G E S   O V E R      50 S T E P S
+
+
+ NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =   174.54  PRESS =     0.0
+ Etot   =     -3399.5586  EKtot   =      1082.1705  EPtot      =     -4481.7290
+ BOND   =       328.2021  ANGLE   =       856.6780  DIHED      =       830.9447
+ UB     =        96.0535  IMP     =        50.8460  CMAP       =      -132.3648
+ 1-4 NB =       391.3861  1-4 EEL =      6507.4682  VDWAALS    =     -1039.2269
+ EELEC  =     -9699.9007  EGB     =     -2671.8152  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+
+      R M S  F L U C T U A T I O N S
+
+
+ NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =    26.74  PRESS =     0.0
+ Etot   =        22.6367  EKtot   =       165.7585  EPtot      =       170.8393
+ BOND   =        39.5491  ANGLE   =        91.2307  DIHED      =        20.4126
+ UB     =        14.2231  IMP     =        10.0535  CMAP       =        19.5570
+ 1-4 NB =         6.8686  1-4 EEL =        29.1574  VDWAALS    =        42.2582
+ EELEC  =       134.9195  EGB     =        87.2131  RESTRAINT  =         0.0000
+ ------------------------------------------------------------------------------
+
+--------------------------------------------------------------------------------
+   5.  TIMINGS
+--------------------------------------------------------------------------------
+
+|  NonSetup CPU Time in Major Routines, Average for All Tasks:
+|
+|     Routine           Sec        %
+|     ------------------------------
+|     DataDistrib       0.00    0.01
+|     Nonbond          29.58   99.41
+|     Bond              0.00    0.00
+|     Angle             0.03    0.10
+|     Dihedral          0.11    0.36
+|     Shake             0.00    0.01
+|     RunMD             0.03    0.11
+|     Other             0.00    0.00
+|     ------------------------------
+|     Total            29.76
+
+|  Generalized Born CPU Time, Average for All Tasks:
+|
+|     Routine                 Sec        %
+|     ------------------------------------
+|     Radii Calc              5.72   19.22
+|     Diagonal Calc           9.85   33.11
+|     Off Diagonal Calc      13.99   47.00
+|     Radii Distrib           0.01    0.02
+|     ---------------------------------
+|     Total                  29.57   99.36
+
+|  Master Setup CPU time:            0.20 seconds
+|  Master NonSetup CPU time:        29.85 seconds
+|  Master Total CPU time:           30.05 seconds     0.01 hours
+
+|  Master Setup wall time:           0    seconds
+|  Master NonSetup wall time:       30    seconds
+|  Master Total wall time:          30    seconds     0.01 hours
diff -Nru test/chamber/md_engine/dhfr_cmap/prmtop test/chamber/md_engine/dhfr_cmap/prmtop
--- test/chamber/md_engine/dhfr_cmap/prmtop	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr_cmap/prmtop	2009-10-08 17:18:37.000000000 -0700
@@ -0,0 +1,13261 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 06/11/03  12:02:08
+%FLAG CTITLE
+%FORMAT(a80)
+* DHFR GAS PHASE MINIMIZATION                                                   
+%FLAG POINTERS
+%FORMAT(10I8)                                                                          
+    2489      33    1221    1302    2789    1772    4651    2349       0       0
+   13777     159    1302    1772    2349      66     149     279      33       0
+       0       0       0       0       0       0       0       0      25       0
+       0
+%FLAG FORCE_FIELD_TYPE
+%FORMAT(i2,a78)
+ 1 CHARMM  31       *>>>>>>>>CHARMM22 All-Hydrogen Topology File for Proteins <<
+%FLAG ATOM_NAME
+%FORMAT(20a4)              
+N   HT1 HT2 HT3 CA  HA  CB  HB1 HB2 CG  HG1 HG2 SD  CE  HE1 HE2 HE3 C   O   N   
+HN  CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG11HG12CD  HD1 HD2 HD3 C   O   N   HN  
+CA  HA  CB  HB1 HB2 OG  HG1 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG  CD1 HD11
+HD12HD13CD2 HD21HD22HD23C   O   N   HN  CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG11
+HG12CD  HD1 HD2 HD3 C   O   N   HN  CA  HA  CB  HB1 HB2 HB3 C   O   N   HN  CA  
+HA  CB  HB1 HB2 HB3 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG  CD1 HD11HD12HD13
+CD2 HD21HD22HD23C   O   N   HN  CA  HA  CB  HB1 HB2 HB3 C   O   N   HN  CA  HA  
+CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   HN  CA  HA  CB  HB1 HB2 CG  
+OD1 OD2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  HD1 HD2 NE  HE  CZ  
+NH1 HH11HH12NH2 HH21HH22C   O   N   HN  CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21
+HG22HG23C   O   N   HN  CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG11HG12CD  HD1 HD2 
+HD3 C   O   N   HN  CA  HA1 HA2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 
+SD  CE  HE1 HE2 HE3 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  OE1 OE2 
+C   O   N   HN  CA  HA  CB  HB1 HB2 CG  OD1 ND2 HD21HD22C   O   N   HN  CA  HA  
+CB  HB1 HB2 HB3 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 SD  CE  HE1 HE2 
+HE3 C   O   N   CD  HD1 HD2 CA  HA  CB  HB1 HB2 CG  HG1 HG2 C   O   N   HN  CA  
+HA  CB  HB1 HB2 CG  CD1 HD1 NE1 HE1 CE2 CD2 CE3 HE3 CZ3 HZ3 CZ2 HZ2 CH2 HH2 C   
+O   N   HN  CA  HA  CB  HB1 HB2 CG  OD1 ND2 HD21HD22C   O   N   HN  CA  HA  CB  
+HB1 HB2 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   CD  HD1 HD2 CA  HA  
+CB  HB1 HB2 CG  HG1 HG2 C   O   N   HN  CA  HA  CB  HB1 HB2 HB3 C   O   N   HN  
+CA  HA  CB  HB1 HB2 CG  OD1 OD2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG  CD1 
+HD11HD12HD13CD2 HD21HD22HD23C   O   N   HN  CA  HA  CB  HB1 HB2 HB3 C   O   N   
+HN  CA  HA  CB  HB1 HB2 CG  CD1 HD1 NE1 HE1 CE2 CD2 CE3 HE3 CZ3 HZ3 CZ2 HZ2 CH2 
+HH2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  CD1 HD1 CE1 HE1 CZ  HZ  CD2 HD2 CE2 
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+HZ1 HZ2 HZ3 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  HD1 HD2 NE  HE  
+CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   HN  CA  HA  CB  HB1 HB2 CG  OD1 ND2 HD21
+HD22C   O   N   HN  CA  HA  CB  HB  OG1 HG1 CG2 HG21HG22HG23C   O   N   HN  CA  
+HA  CB  HB1 HB2 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   HN  CA  HA  
+CB  HB1 HB2 CG  OD1 OD2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  HD1 
+HD2 CE  HE1 HE2 NZ  HZ1 HZ2 HZ3 C   O   N   CD  HD1 HD2 CA  HA  CB  HB1 HB2 CG  
+HG1 HG2 C   O   N   HN  CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   
+N   HN  CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG11HG12CD  HD1 HD2 HD3 C   O   N   
+HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 SD  CE  HE1 HE2 HE3 C   O   N   HN  CA  HA1 
+HA2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  HD1 HD2 NE  HE  CZ  NH1 
+HH11HH12NH2 HH21HH22C   O   N   HN  CA  HA  CB  HB1 HB2 ND1 HD1 CG  CE1 HE1 NE2 
+CD2 HD2 C   O   N   HN  CA  HA  CB  HB  OG1 HG1 CG2 HG21HG22HG23C   O   N   HN  
+CA  HA  CB  HB1 HB2 CG  CD1 HD1 NE1 HE1 CE2 CD2 CE3 HE3 CZ3 HZ3 CZ2 HZ2 CH2 HH2 
+C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  OE1 OE2 C   O   N   HN  CA  
+HA  CB  HB1 HB2 OG  HG1 C   O   N   HN  CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG11
+HG12CD  HD1 HD2 HD3 C   O   N   HN  CA  HA1 HA2 C   O   N   HN  CA  HA  CB  HB1 
+HB2 CG  HG1 HG2 CD  HD1 HD2 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   CD  
+HD1 HD2 CA  HA  CB  HB1 HB2 CG  HG1 HG2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  
+HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   CD  HD1 HD2 CA  HA  CB  HB1 HB2 
+CG  HG1 HG2 C   O   N   HN  CA  HA1 HA2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  
+HG1 HG2 CD  HD1 HD2 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   HN  CA  HA  
+CB  HB1 HB2 CG  HG1 HG2 CD  HD1 HD2 CE  HE1 HE2 NZ  HZ1 HZ2 HZ3 C   O   N   HN  
+CA  HA  CB  HB1 HB2 CG  OD1 ND2 HD21HD22C   O   N   HN  CA  HA  CB  HB  CG2 HG21
+HG22HG23CG1 HG11HG12CD  HD1 HD2 HD3 C   O   N   HN  CA  HA  CB  HB  CG2 HG21HG22
+HG23CG1 HG11HG12CD  HD1 HD2 HD3 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG  CD1 
+HD11HD12HD13CD2 HD21HD22HD23C   O   N   HN  CA  HA  CB  HB1 HB2 OG  HG1 C   O   
+N   HN  CA  HA  CB  HB1 HB2 OG  HG1 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 
+HG2 CD  OE1 NE2 HE21HE22C   O   N   CD  HD1 HD2 CA  HA  CB  HB1 HB2 CG  HG1 HG2 
+C   O   N   HN  CA  HA1 HA2 C   O   N   HN  CA  HA  CB  HB  OG1 HG1 CG2 HG21HG22
+HG23C   O   N   HN  CA  HA  CB  HB1 HB2 CG  OD1 OD2 C   O   N   HN  CA  HA  CB  
+HB1 HB2 CG  OD1 OD2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  HD1 HD2 
+NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   HN  CA  HA  CB  HB  CG1 HG11HG12
+HG13CG2 HG21HG22HG23C   O   N   HN  CA  HA  CB  HB  OG1 HG1 CG2 HG21HG22HG23C   
+O   N   HN  CA  HA  CB  HB1 HB2 CG  CD1 HD1 NE1 HE1 CE2 CD2 CE3 HE3 CZ3 HZ3 CZ2 
+HZ2 CH2 HH2 C   O   N   HN  CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23C   
+O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  HD1 HD2 CE  HE1 HE2 NZ  HZ1 HZ2 
+HZ3 C   O   N   HN  CA  HA  CB  HB1 HB2 OG  HG1 C   O   N   HN  CA  HA  CB  HB  
+CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   HN  CA  HA  CB  HB1 HB2 CG  OD1 OD2 
+C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  OE1 OE2 C   O   N   HN  CA  
+HA  CB  HB1 HB2 HB3 C   O   N   HN  CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG11HG12
+CD  HD1 HD2 HD3 C   O   N   HN  CA  HA  CB  HB1 HB2 HB3 C   O   N   HN  CA  HA  
+CB  HB1 HB2 HB3 C   O   N   HN  CA  HA  CB  HB1 HB2 SG  HG1 C   O   N   HN  CA  
+HA1 HA2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  OD1 OD2 C   O   N   HN  CA  HA  
+CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   CD  HD1 HD2 CA  HA  CB  HB1 
+HB2 CG  HG1 HG2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  OE1 OE2 C   
+O   N   HN  CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG11HG12CD  HD1 HD2 HD3 C   O   
+N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 SD  CE  HE1 HE2 HE3 C   O   N   HN  CA  
+HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   HN  CA  HA  CB  HB  CG2 
+HG21HG22HG23CG1 HG11HG12CD  HD1 HD2 HD3 C   O   N   HN  CA  HA1 HA2 C   O   N   
+HN  CA  HA1 HA2 C   O   N   HN  CA  HA1 HA2 C   O   N   HN  CA  HA  CB  HB1 HB2 
+CG  HG1 HG2 CD  HD1 HD2 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   HN  CA  
+HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   HN  CA  HA  CB  HB1 HB2 
+CG  CD1 HD1 CE1 HE1 CZ  OH  HH  CD2 HD2 CE2 HE2 C   O   N   HN  CA  HA  CB  HB1 
+HB2 CG  HG1 HG2 CD  OE1 OE2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  
+OE1 NE2 HE21HE22C   O   N   HN  CA  HA  CB  HB1 HB2 CG  CD1 HD1 CE1 HE1 CZ  HZ  
+CD2 HD2 CE2 HE2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG  CD1 HD11HD12HD13CD2 
+HD21HD22HD23C   O   N   CD  HD1 HD2 CA  HA  CB  HB1 HB2 CG  HG1 HG2 C   O   N   
+HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  HD1 HD2 CE  HE1 HE2 NZ  HZ1 HZ2 HZ3 C   
+O   N   HN  CA  HA  CB  HB1 HB2 HB3 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 
+HG2 CD  OE1 NE2 HE21HE22C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  HD1 
+HD2 CE  HE1 HE2 NZ  HZ1 HZ2 HZ3 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG  CD1 
+HD11HD12HD13CD2 HD21HD22HD23C   O   N   HN  CA  HA  CB  HB1 HB2 CG  CD1 HD1 CE1 
+HE1 CZ  OH  HH  CD2 HD2 CE2 HE2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG  CD1 
+HD11HD12HD13CD2 HD21HD22HD23C   O   N   HN  CA  HA  CB  HB  OG1 HG1 CG2 HG21HG22
+HG23C   O   N   HN  CA  HA  CB  HB1 HB2 ND1 HD1 CG  CE1 HE1 NE2 CD2 HD2 C   O   
+N   HN  CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG11HG12CD  HD1 HD2 HD3 C   O   N   
+HN  CA  HA  CB  HB1 HB2 CG  OD1 OD2 C   O   N   HN  CA  HA  CB  HB1 HB2 HB3 C   
+O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  OE1 OE2 C   O   N   HN  CA  HA  
+CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   HN  CA  HA  CB  HB1 HB2 CG  
+HG1 HG2 CD  OE1 OE2 C   O   N   HN  CA  HA1 HA2 C   O   N   HN  CA  HA  CB  HB1 
+HB2 CG  OD1 OD2 C   O   N   HN  CA  HA  CB  HB  OG1 HG1 CG2 HG21HG22HG23C   O   
+N   HN  CA  HA  CB  HB1 HB2 ND1 HD1 CG  CE1 HE1 NE2 CD2 HD2 C   O   N   HN  CA  
+HA  CB  HB1 HB2 CG  CD1 HD1 CE1 HE1 CZ  HZ  CD2 HD2 CE2 HE2 C   O   N   CD  HD1 
+HD2 CA  HA  CB  HB1 HB2 CG  HG1 HG2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  OD1 
+OD2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  CD1 HD1 CE1 HE1 CZ  OH  HH  CD2 HD2 
+CE2 HE2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  OE1 OE2 C   O   N   
+CD  HD1 HD2 CA  HA  CB  HB1 HB2 CG  HG1 HG2 C   O   N   HN  CA  HA  CB  HB1 HB2 
+CG  OD1 OD2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  OD1 OD2 C   O   N   HN  CA  
+HA  CB  HB1 HB2 CG  CD1 HD1 NE1 HE1 CE2 CD2 CE3 HE3 CZ3 HZ3 CZ2 HZ2 CH2 HH2 C   
+O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  OE1 OE2 C   O   N   HN  CA  HA  
+CB  HB1 HB2 OG  HG1 C   O   N   HN  CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22
+HG23C   O   N   HN  CA  HA  CB  HB1 HB2 CG  CD1 HD1 CE1 HE1 CZ  HZ  CD2 HD2 CE2 
+HE2 C   O   N   HN  CA  HA  CB  HB1 HB2 OG  HG1 C   O   N   HN  CA  HA  CB  HB1 
+HB2 CG  HG1 HG2 CD  OE1 OE2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  CD1 HD1 CE1 
+HE1 CZ  HZ  CD2 HD2 CE2 HE2 C   O   N   HN  CA  HA  CB  HB1 HB2 ND1 HD1 CG  CE1 
+HE1 NE2 CD2 HD2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  OD1 OD2 C   O   N   HN  
+CA  HA  CB  HB1 HB2 HB3 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  OD1 OD2 C   O   
+N   HN  CA  HA  CB  HB1 HB2 HB3 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 
+CD  OE1 NE2 HE21HE22C   O   N   HN  CA  HA  CB  HB1 HB2 CG  OD1 ND2 HD21HD22C   
+O   N   HN  CA  HA  CB  HB1 HB2 OG  HG1 C   O   N   HN  CA  HA  CB  HB1 HB2 ND1 
+HD1 CG  CE1 HE1 NE2 CD2 HD2 C   O   N   HN  CA  HA  CB  HB1 HB2 OG  HG1 C   O   
+N   HN  CA  HA  CB  HB1 HB2 CG  CD1 HD1 CE1 HE1 CZ  OH  HH  CD2 HD2 CE2 HE2 C   
+O   N   HN  CA  HA  CB  HB1 HB2 SG  HG1 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  
+CD1 HD1 CE1 HE1 CZ  HZ  CD2 HD2 CE2 HE2 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  
+HG1 HG2 CD  OE1 OE2 C   O   N   HN  CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG11HG12
+CD  HD1 HD2 HD3 C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG  CD1 HD11HD12HD13CD2 
+HD21HD22HD23C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  OE1 OE2 C   O   
+N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  HD1 HD2 NE  HE  CZ  NH1 HH11HH12NH2 
+HH21HH22C   O   N   HN  CA  HA  CB  HB1 HB2 CG  HG1 HG2 CD  HD1 HD2 NE  HE  CZ  
+NH1 HH11HH12NH2 HH21HH22C   OT1 OT2 
+%FLAG CHARGE
+%FORMAT(5e16.8)            
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+%FLAG ATOM_TYPE_INDEX
+%FORMAT(10i8)              
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+      12       3       3      12       3       3      28       2       9      28
+       2       2      28       2       2       9      30      25       1      11
+       5      11       3      13       3       3       3      13       3       3
+       3       9      30      25       1      11       5      12       3       3
+      10      10       4      10       4      10      32       1      10       4
+      10       4       9      30      25       1      11       5      12       3
+       3      12       3       3      21      31      31       9      30      25
+       1      11       5      12       3       3      12       3       3      21
+      30      26       1       1       9      30      25       1      11       5
+      12       3       3      10      10       4      10       4      10       4
+      10       4      10       4       9      30      25       1      11       5
+      12       3       3      11       3      13       3       3       3      13
+       3       3       3       9      30      22      20       3       3      18
+       5      19       3       3      19       3       3       9      30      25
+       1      11       5      12       3       3      12       3       3      12
+       3       3      12       3       3      27       2       2       2       9
+      30      25       1      11       5      13       3       3       3       9
+      30      25       1      11       5      12       3       3      12       3
+       3      21      30      26       1       1       9      30      25       1
+      11       5      12       3       3      12       3       3      12       3
+       3      12       3       3      27       2       2       2       9      30
+      25       1      11       5      12       3       3      11       3      13
+       3       3       3      13       3       3       3       9      30      25
+       1      11       5      12       3       3      10      10       4      10
+       4      10      32       1      10       4      10       4       9      30
+      25       1      11       5      12       3       3      11       3      13
+       3       3       3      13       3       3       3       9      30      25
+       1      11       5      11       3      32       1      13       3       3
+       3       9      30      25       1      11       5      12       3       3
+      23       1      14      15       6      24      14       7       9      30
+      25       1      11       5      11       3      13       3       3       3
+      12       3       3      13       3       3       3       9      30      25
+       1      11       5      12       3       3      21      31      31       9
+      30      25       1      11       5      13       3       3       3       9
+      30      25       1      11       5      12       3       3      12       3
+       3      21      31      31       9      30      25       1      11       5
+      11       3      13       3       3       3      13       3       3       3
+       9      30      25       1      11       5      12       3       3      12
+       3       3      21      31      31       9      30      25       1      12
+       5       5       9      30      25       1      11       5      12       3
+       3      21      31      31       9      30      25       1      11       5
+      11       3      32       1      13       3       3       3       9      30
+      25       1      11       5      12       3       3      23       1      14
+      15       6      24      14       7       9      30      25       1      11
+       5      12       3       3      10      10       4      10       4      10
+       4      10       4      10       4       9      30      22      20       3
+       3      18       5      19       3       3      19       3       3       9
+      30      25       1      11       5      12       3       3      21      31
+      31       9      30      25       1      11       5      12       3       3
+      10      10       4      10       4      10      32       1      10       4
+      10       4       9      30      25       1      11       5      12       3
+       3      12       3       3      21      31      31       9      30      22
+      20       3       3      18       5      19       3       3      19       3
+       3       9      30      25       1      11       5      12       3       3
+      21      31      31       9      30      25       1      11       5      12
+       3       3      21      31      31       9      30      25       1      11
+       5      12       3       3      17      10       4      29       1      16
+      16      10       4      10       4      10       4      10       4       9
+      30      25       1      11       5      12       3       3      12       3
+       3      21      31      31       9      30      25       1      11       5
+      12       3       3      32       1       9      30      25       1      11
+       5      11       3      13       3       3       3      13       3       3
+       3       9      30      25       1      11       5      12       3       3
+      10      10       4      10       4      10       4      10       4      10
+       4       9      30      25       1      11       5      12       3       3
+      32       1       9      30      25       1      11       5      12       3
+       3      12       3       3      21      31      31       9      30      25
+       1      11       5      12       3       3      10      10       4      10
+       4      10       4      10       4      10       4       9      30      25
+       1      11       5      12       3       3      23       1      14      15
+       6      24      14       7       9      30      25       1      11       5
+      12       3       3      21      31      31       9      30      25       1
+      11       5      13       3       3       3       9      30      25       1
+      11       5      12       3       3      21      31      31       9      30
+      25       1      11       5      13       3       3       3       9      30
+      25       1      11       5      12       3       3      12       3       3
+      21      30      26       1       1       9      30      25       1      11
+       5      12       3       3      21      30      26       1       1       9
+      30      25       1      11       5      12       3       3      32       1
+       9      30      25       1      11       5      12       3       3      23
+       1      14      15       6      24      14       7       9      30      25
+       1      11       5      12       3       3      32       1       9      30
+      25       1      11       5      12       3       3      10      10       4
+      10       4      10      32       1      10       4      10       4       9
+      30      25       1      11       5      12       3       3      33       8
+       9      30      25       1      11       5      12       3       3      10
+      10       4      10       4      10       4      10       4      10       4
+       9      30      25       1      11       5      12       3       3      12
+       3       3      21      31      31       9      30      25       1      11
+       5      11       3      13       3       3       3      12       3       3
+      13       3       3       3       9      30      25       1      11       5
+      12       3       3      11       3      13       3       3       3      13
+       3       3       3       9      30      25       1      11       5      12
+       3       3      12       3       3      21      31      31       9      30
+      25       1      11       5      12       3       3      12       3       3
+      12       3       3      28       2       9      28       2       2      28
+       2       2       9      30      25       1      11       5      12       3
+       3      12       3       3      12       3       3      28       2       9
+      28       2       2      28       2       2      21      31      31
+%FLAG NUMBER_EXCLUDED_ATOMS
+%FORMAT(10i8)              
+      12       6       5       4      13       7      10       6       5       8
+       3       2       4       3       2       1       1       7       3      10
+       4      16       7      15       9       8       3       2       1       7
+       5       4       3       2       1       1       7       3      10       4
+      11       7       7       4       3       2       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      16       7      15       9       8       3       2       1       7       5
+       4       3       2       1       1       7       3      10       4      10
+       7       6       3       2       1       7       3      10       4      10
+       7       6       3       2       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      16       7
+      12       9       8       3       2       1       4       2       1       1
+       7       3      10       4      12       7       8       5       4       3
+       1       1       7       3      10       4      13       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1       7       3      10       4
+      16       7      12       9       8       3       2       1       4       2
+       1       1       7       3      10       4      16       7      15       9
+       8       3       2       1       7       5       4       3       2       1
+       1       7       3       7       4       7       4       3       7       3
+      10       4      13       7      10       6       5       8       3       2
+       4       3       2       1       1       7       3      10       4      13
+       7      11       6       5       6       4       3       2       1       1
+       7       3      10       4      12       7      10       5       4       5
+       3       2       1       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      13       7
+      10       6       5       8       3       2       4       3       2       1
+       1      10       3      14      11       6       5      12       7       8
+       5       4       3       1       1       7       3      10       4      12
+       7      12       5       4      11       7       4       7       3       8
+       7       6       3       5       3       3       2       1       1       7
+       3      10       4      12       7      10       5       4       5       3
+       2       1       1       7       3      10       4      13       7      15
+       6       5      10       8       7       3       2       1       3       2
+       1       1      10       3      14      11       6       5      12       7
+       8       5       4       3       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      12       7       8       5       4       3       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      10       7       6       3       2       1       7       3      10
+       4      12       7      12       5       4      11       7       4       7
+       3       8       7       6       3       5       3       3       2       1
+       1       7       3      10       4      12       7      12       5       4
+      10       8       4       6       3       5       3       3       2       1
+       1       7       3      10       4      13       7      12       6       5
+      10       5       4       9       5       4       6       5       4       3
+       2       1       1       7       3      10       4      13       7      12
+       6       5       9       5       4       7       4       3       8       3
+       6       5       2       1       2       1       1       7       3      10
+       4      12       7      10       5       4       5       3       2       1
+       1       7       3      10       4      14       7      10       7       6
+       1       4       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      12       7
+       8       5       4       3       1       1       7       3      10       4
+      13       7      12       6       5      10       5       4       9       5
+       4       6       5       4       3       2       1       1      10       3
+      14      11       6       5      12       7       8       5       4       3
+       1       1       7       3      10       4      16       7      12       9
+       8       3       2       1       4       2       1       1       7       3
+      10       4      16       7      15       9       8       3       2       1
+       7       5       4       3       2       1       1       7       3      10
+       4      13       7      10       6       5       8       3       2       4
+       3       2       1       1       7       3       7       4       7       4
+       3       7       3      10       4      13       7      12       6       5
+       9       5       4       7       4       3       8       3       6       5
+       2       1       2       1       1       7       3      10       4      12
+       7      12       5       4       7       5       6       4       2       2
+       1       1       7       3      10       4      14       7      10       7
+       6       1       4       2       1       1       7       3      10       4
+      12       7      12       5       4      11       7       4       7       3
+       8       7       6       3       5       3       3       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3      10       4      11
+       7       7       4       3       2       1       7       3      10       4
+      16       7      15       9       8       3       2       1       7       5
+       4       3       2       1       1       7       3       7       4       7
+       4       3       7       3      10       4      13       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1      10       3      14      11
+       6       5      12       7       8       5       4       3       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1      10
+       3      14      11       6       5      12       7       8       5       4
+       3       1       1       7       3       7       4       7       4       3
+       7       3      10       4      13       7      12       6       5       9
+       5       4       7       4       3       8       3       6       5       2
+       1       2       1       1       7       3      10       4      13       7
+      12       6       5      10       5       4       9       5       4       6
+       5       4       3       2       1       1       7       3      10       4
+      12       7      10       5       4       5       3       2       1       1
+       7       3      10       4      16       7      15       9       8       3
+       2       1       7       5       4       3       2       1       1       7
+       3      10       4      16       7      15       9       8       3       2
+       1       7       5       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      11       7       7       4       3       2       1       7       3
+      10       4      11       7       7       4       3       2       1       7
+       3      10       4      13       7      11       6       5       8       4
+       3       4       3       2       1       1      10       3      14      11
+       6       5      12       7       8       5       4       3       1       1
+       7       3       7       4       7       4       3       7       3      10
+       4      14       7      10       7       6       1       4       2       1
+       1       7       3      10       4      12       7       8       5       4
+       3       1       1       7       3      10       4      12       7       8
+       5       4       3       1       1       7       3      10       4      13
+       7      12       6       5       9       5       4       7       4       3
+       8       3       6       5       2       1       2       1       1       7
+       3      10       4      16       7      12       9       8       3       2
+       1       4       2       1       1       7       3      10       4      14
+       7      10       7       6       1       4       2       1       1       7
+       3      10       4      12       7      12       5       4      11       7
+       4       7       3       8       7       6       3       5       3       3
+       2       1       1       7       3      10       4      16       7      12
+       9       8       3       2       1       4       2       1       1       7
+       3      10       4      13       7      12       6       5      10       5
+       4       9       5       4       6       5       4       3       2       1
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      16       7      12       9
+       8       3       2       1       4       2       1       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3      10       4      10
+       7       6       3       2       1       7       3      10       4      16
+       7      15       9       8       3       2       1       7       5       4
+       3       2       1       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3       7       4       7
+       4       3       7       3      10       4      12       7       8       5
+       4       3       1       1       7       3      10       4      16       7
+      12       9       8       3       2       1       4       2       1       1
+      10       3      14      11       6       5      12       7       8       5
+       4       3       1       1       7       3      10       4      13       7
+      11       6       5       6       4       3       2       1       1       7
+       3      10       4      16       7      15       9       8       3       2
+       1       7       5       4       3       2       1       1       7       3
+      10       4      13       7      10       6       5       8       3       2
+       4       3       2       1       1       7       3      10       4      16
+       7      12       9       8       3       2       1       4       2       1
+       1       7       3      10       4      16       7      15       9       8
+       3       2       1       7       5       4       3       2       1       1
+       7       3       7       4       7       4       3       7       3       7
+       4       7       4       3       7       3       7       4       7       4
+       3       7       3      10       4      13       7      12       6       5
+       9       5       4       7       4       3       8       3       6       5
+       2       1       2       1       1       7       3      10       4      16
+       7      12       9       8       3       2       1       4       2       1
+       1       7       3      10       4      12       7      12       5       4
+      10       8       4       7       3       6       4       1       3       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      13       7      11       6       5       8       4       3       4
+       3       2       1       1       7       3      10       4      12       7
+      12       5       4      10       8       4       6       3       5       3
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1      10       3      14      11       6       5      12
+       7       8       5       4       3       1       1       7       3      10
+       4      13       7      12       6       5      10       5       4       9
+       5       4       6       5       4       3       2       1       1       7
+       3      10       4      10       7       6       3       2       1       7
+       3      10       4      13       7      11       6       5       8       4
+       3       4       3       2       1       1       7       3      10       4
+      13       7      12       6       5      10       5       4       9       5
+       4       6       5       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      12       7      12       5       4      10       8       4       7
+       3       6       4       1       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      14       7      10       7       6       1       4       2       1
+       1       7       3      10       4      12       7      12       5       4
+       7       5       6       4       2       2       1       1       7       3
+      10       4      16       7      15       9       8       3       2       1
+       7       5       4       3       2       1       1       7       3      10
+       4      12       7       8       5       4       3       1       1       7
+       3      10       4      10       7       6       3       2       1       7
+       3      10       4      13       7      11       6       5       6       4
+       3       2       1       1       7       3      10       4      16       7
+      12       9       8       3       2       1       4       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3       7       4       7
+       4       3       7       3      10       4      12       7       8       5
+       4       3       1       1       7       3      10       4      14       7
+      10       7       6       1       4       2       1       1       7       3
+      10       4      12       7      12       5       4       7       5       6
+       4       2       2       1       1       7       3      10       4      12
+       7      12       5       4      10       8       4       6       3       5
+       3       3       2       1       1      10       3      14      11       6
+       5      12       7       8       5       4       3       1       1       7
+       3      10       4      12       7       8       5       4       3       1
+       1       7       3      10       4      12       7      12       5       4
+      10       8       4       7       3       6       4       1       3       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1      10       3      14
+      11       6       5      12       7       8       5       4       3       1
+       1       7       3      10       4      12       7       8       5       4
+       3       1       1       7       3      10       4      12       7       8
+       5       4       3       1       1       7       3      10       4      12
+       7      12       5       4      11       7       4       7       3       8
+       7       6       3       5       3       3       2       1       1       7
+       3      10       4      13       7      11       6       5       6       4
+       3       2       1       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3      10       4      16
+       7      12       9       8       3       2       1       4       2       1
+       1       7       3      10       4      12       7      12       5       4
+      10       8       4       6       3       5       3       3       2       1
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      12       7      12       5       4      10       8       4       6
+       3       5       3       3       2       1       1       7       3      10
+       4      12       7      12       5       4       7       5       6       4
+       2       2       1       1       7       3      10       4      12       7
+       8       5       4       3       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      12       7       8       5       4       3       1       1       7       3
+      10       4      10       7       6       3       2       1       7       3
+      10       4      13       7      11       6       5       8       4       3
+       4       3       2       1       1       7       3      10       4      12
+       7      10       5       4       5       3       2       1       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      12       7      12       5       4       7
+       5       6       4       2       2       1       1       7       3      10
+       4      11       7       7       4       3       2       1       7       3
+      10       4      12       7      12       5       4      10       8       4
+       7       3       6       4       1       3       2       1       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      12       7      12       5       4      10
+       8       4       6       3       5       3       3       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3      10       4      16
+       7      15       9       8       3       2       1       7       5       4
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      13       7      11
+       6       5       6       4       3       2       1       1       7       3
+      10       4      13       7      12       6       5       9       5       4
+       7       4       3       8       3       6       5       2       1       2
+       1       1       7       3      10       4      11       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1       2       1       1
+%FLAG EXCLUDED_ATOMS_LIST
+%FORMAT(10i8)              
+       2       3       4       5       6       7       8       9      10      18
+      19      20       3       4       5       6       7      18       4       5
+       6       7      18       5       6       7      18       6       7       8
+       9      10      11      12      13      18      19      20      21      22
+       7       8       9      10      18      19      20       8       9      10
+      11      12      13      14      18      19      20       9      10      11
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+%FLAG NONBONDED_PARM_INDEX
+%FORMAT(10i8)              
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+     476     507     539      67      68      69      70      71      72      73
+      74      75      76      77      78      90     103     117     132     148
+     165     183     202     222     243     265     288     312     337     363
+     390     418     447     477     508     540      79      80      81      82
+      83      84      85      86      87      88      89      90      91     104
+     118     133     149     166     184     203     223     244     266     289
+     313     338     364     391     419     448     478     509     541      92
+      93      94      95      96      97      98      99     100     101     102
+     103     104     105     119     134     150     167     185     204     224
+     245     267     290     314     339     365     392     420     449     479
+     510     542     106     107     108     109     110     111     112     113
+     114     115     116     117     118     119     120     135     151     168
+     186     205     225     246     268     291     315     340     366     393
+     421     450     480     511     543     121     122     123     124     125
+     126     127     128     129     130     131     132     133     134     135
+     136     152     169     187     206     226     247     269     292     316
+     341     367     394     422     451     481     512     544     137     138
+     139     140     141     142     143     144     145     146     147     148
+     149     150     151     152     153     170     188     207     227     248
+     270     293     317     342     368     395     423     452     482     513
+     545     154     155     156     157     158     159     160     161     162
+     163     164     165     166     167     168     169     170     171     189
+     208     228     249     271     294     318     343     369     396     424
+     453     483     514     546     172     173     174     175     176     177
+     178     179     180     181     182     183     184     185     186     187
+     188     189     190     209     229     250     272     295     319     344
+     370     397     425     454     484     515     547     191     192     193
+     194     195     196     197     198     199     200     201     202     203
+     204     205     206     207     208     209     210     230     251     273
+     296     320     345     371     398     426     455     485     516     548
+     211     212     213     214     215     216     217     218     219     220
+     221     222     223     224     225     226     227     228     229     230
+     231     252     274     297     321     346     372     399     427     456
+     486     517     549     232     233     234     235     236     237     238
+     239     240     241     242     243     244     245     246     247     248
+     249     250     251     252     253     275     298     322     347     373
+     400     428     457     487     518     550     254     255     256     257
+     258     259     260     261     262     263     264     265     266     267
+     268     269     270     271     272     273     274     275     276     299
+     323     348     374     401     429     458     488     519     551     277
+     278     279     280     281     282     283     284     285     286     287
+     288     289     290     291     292     293     294     295     296     297
+     298     299     300     324     349     375     402     430     459     489
+     520     552     301     302     303     304     305     306     307     308
+     309     310     311     312     313     314     315     316     317     318
+     319     320     321     322     323     324     325     350     376     403
+     431     460     490     521     553     326     327     328     329     330
+     331     332     333     334     335     336     337     338     339     340
+     341     342     343     344     345     346     347     348     349     350
+     351     377     404     432     461     491     522     554     352     353
+     354     355     356     357     358     359     360     361     362     363
+     364     365     366     367     368     369     370     371     372     373
+     374     375     376     377     378     405     433     462     492     523
+     555     379     380     381     382     383     384     385     386     387
+     388     389     390     391     392     393     394     395     396     397
+     398     399     400     401     402     403     404     405     406     434
+     463     493     524     556     407     408     409     410     411     412
+     413     414     415     416     417     418     419     420     421     422
+     423     424     425     426     427     428     429     430     431     432
+     433     434     435     464     494     525     557     436     437     438
+     439     440     441     442     443     444     445     446     447     448
+     449     450     451     452     453     454     455     456     457     458
+     459     460     461     462     463     464     465     495     526     558
+     466     467     468     469     470     471     472     473     474     475
+     476     477     478     479     480     481     482     483     484     485
+     486     487     488     489     490     491     492     493     494     495
+     496     527     559     497     498     499     500     501     502     503
+     504     505     506     507     508     509     510     511     512     513
+     514     515     516     517     518     519     520     521     522     523
+     524     525     526     527     528     560     529     530     531     532
+     533     534     535     536     537     538     539     540     541     542
+     543     544     545     546     547     548     549     550     551     552
+     553     554     555     556     557     558     559     560     561
+%FLAG RESIDUE_LABEL
+%FORMAT(20a4)              
+MET ILE SER LEU ILE ALA ALA LEU ALA VAL ASP ARG VAL ILE GLY MET GLU ASN ALA MET 
+PRO TRP ASN LEU PRO ALA ASP LEU ALA TRP PHE LYS ARG ASN THR LEU ASP LYS PRO VAL 
+ILE MET GLY ARG HSD THR TRP GLU SER ILE GLY ARG PRO LEU PRO GLY ARG LYS ASN ILE 
+ILE LEU SER SER GLN PRO GLY THR ASP ASP ARG VAL THR TRP VAL LYS SER VAL ASP GLU 
+ALA ILE ALA ALA CYS GLY ASP VAL PRO GLU ILE MET VAL ILE GLY GLY GLY ARG VAL TYR 
+GLU GLN PHE LEU PRO LYS ALA GLN LYS LEU TYR LEU THR HSD ILE ASP ALA GLU VAL GLU 
+GLY ASP THR HSD PHE PRO ASP TYR GLU PRO ASP ASP TRP GLU SER VAL PHE SER GLU PHE 
+HSD ASP ALA ASP ALA GLN ASN SER HSD SER TYR CYS PHE GLU ILE LEU GLU ARG ARG 
+%FLAG RESIDUE_POINTER
+%FORMAT(10i8)              
+       1      20      39      50      69      88      98     108     127     137
+     153     165     189     205     224     231     248     263     277     287
+     304     318     342     356     375     389     399     411     430     440
+     464     484     506     530     544     558     577     589     611     625
+     641     660     677     684     708     725     739     763     778     789
+     808     815     839     853     872     886     893     917     939     953
+     972     991    1010    1021    1032    1049    1063    1070    1084    1096
+    1108    1132    1148    1162    1186    1202    1224    1235    1251    1263
+    1278    1288    1307    1317    1327    1338    1345    1357    1373    1387
+    1402    1421    1438    1454    1473    1480    1487    1494    1518    1534
+    1555    1570    1587    1607    1626    1640    1662    1672    1689    1711
+    1730    1751    1770    1784    1801    1820    1832    1842    1857    1873
+    1888    1895    1907    1921    1938    1958    1972    1984    2005    2020
+    2034    2046    2058    2082    2097    2108    2124    2144    2155    2170
+    2190    2207    2219    2229    2241    2251    2268    2282    2293    2310
+    2321    2342    2353    2373    2388    2407    2426    2441    2465
+%FLAG BOND_FORCE_CONSTANT
+%FORMAT(5e16.8)            
+  0.46600000E+03  0.44000000E+03  0.48000000E+03  0.46500000E+03  0.54500000E+03
+  0.40300000E+03  0.45500000E+03  0.30900000E+03  0.30900000E+03  0.32200000E+03
+  0.30900000E+03  0.30900000E+03  0.34000000E+03  0.33000000E+03  0.33000000E+03
+  0.33000000E+03  0.34000000E+03  0.36500000E+03  0.27500000E+03  0.25000000E+03
+  0.25000000E+03  0.25000000E+03  0.26000000E+03  0.37000000E+03  0.46300000E+03
+  0.62000000E+03  0.30500000E+03  0.23000000E+03  0.30500000E+03  0.35000000E+03
+  0.27000000E+03  0.33430000E+03  0.22250000E+03  0.22250000E+03  0.22250000E+03
+  0.20000000E+03  0.32000000E+03  0.20000000E+03  0.42800000E+03  0.22250000E+03
+  0.22250000E+03  0.22963000E+03  0.23000000E+03  0.20000000E+03  0.32000000E+03
+  0.20000000E+03  0.26100000E+03  0.42800000E+03  0.19800000E+03  0.24000000E+03
+  0.41000000E+03  0.40000000E+03  0.40000000E+03  0.40000000E+03  0.40000000E+03
+  0.36000000E+03  0.35000000E+03  0.27000000E+03  0.22250000E+03  0.32000000E+03
+  0.22250000E+03  0.22250000E+03  0.32000000E+03  0.43000000E+03  0.65000000E+03
+  0.52500000E+03
+%FLAG BOND_EQUIL_VALUE
+%FORMAT(5e16.8)            
+  0.10000000E+01  0.99700000E+00  0.10000000E+01  0.97600000E+00  0.96000000E+00
+  0.10400000E+01  0.10000000E+01  0.11110000E+01  0.11110000E+01  0.11110000E+01
+  0.11110000E+01  0.11110000E+01  0.10800000E+01  0.10800000E+01  0.10800000E+01
+  0.10800000E+01  0.10900000E+01  0.10830000E+01  0.13250000E+01  0.14900000E+01
+  0.14900000E+01  0.14900000E+01  0.13000000E+01  0.13450000E+01  0.13650000E+01
+  0.12300000E+01  0.13750000E+01  0.14900000E+01  0.13680000E+01  0.13650000E+01
+  0.13700000E+01  0.14110000E+01  0.15000000E+01  0.15380000E+01  0.15380000E+01
+  0.15220000E+01  0.14300000E+01  0.14800000E+01  0.14200000E+01  0.15300000E+01
+  0.15280000E+01  0.15000000E+01  0.15100000E+01  0.15220000E+01  0.14300000E+01
+  0.14800000E+01  0.14900000E+01  0.14200000E+01  0.18180000E+01  0.18160000E+01
+  0.13600000E+01  0.13800000E+01  0.13800000E+01  0.13600000E+01  0.13200000E+01
+  0.14000000E+01  0.14400000E+01  0.13750000E+01  0.15270000E+01  0.14340000E+01
+  0.15370000E+01  0.15370000E+01  0.14550000E+01  0.13600000E+01  0.12300000E+01
+  0.12600000E+01
+%FLAG ANGLE_FORCE_CONSTANT
+%FORMAT(5e16.8)            
+  0.20000000E+02  0.80000000E+02  0.80000000E+02  0.80000000E+02  0.80000000E+02
+  0.80000000E+02  0.80000000E+02  0.80000000E+02  0.80000000E+02  0.52000000E+02
+  0.30000000E+02  0.30000000E+02  0.32000000E+02  0.32000000E+02  0.40000000E+02
+  0.45800000E+02  0.60000000E+02  0.45200000E+02  0.12000000E+03  0.34500000E+02
+  0.34500000E+02  0.34500000E+02  0.45900000E+02  0.50000000E+02  0.35000000E+02
+  0.35000000E+02  0.35000000E+02  0.50000000E+02  0.48000000E+02  0.51500000E+02
+  0.52000000E+02  0.52000000E+02  0.52000000E+02  0.50000000E+02  0.43700000E+02
+  0.53350000E+02  0.53350000E+02  0.70000000E+02  0.75700000E+02  0.53350000E+02
+  0.52000000E+02  0.70000000E+02  0.67700000E+02  0.53350000E+02  0.70000000E+02
+  0.75700000E+02  0.50000000E+02  0.35500000E+02  0.49300000E+02  0.33430000E+02
+  0.26500000E+02  0.34600000E+02  0.33430000E+02  0.33430000E+02  0.33000000E+02
+  0.45000000E+02  0.51500000E+02  0.45900000E+02  0.46100000E+02  0.36000000E+02
+  0.50000000E+02  0.48000000E+02  0.50000000E+02  0.51800000E+02  0.58350000E+02
+  0.58350000E+02  0.58350000E+02  0.58350000E+02  0.58350000E+02  0.52000000E+02
+  0.75700000E+02  0.58000000E+02  0.58350000E+02  0.52000000E+02  0.67700000E+02
+  0.67700000E+02  0.58000000E+02  0.35500000E+02  0.33430000E+02  0.34600000E+02
+  0.46100000E+02  0.25000000E+02  0.25000000E+02  0.45800000E+02  0.45800000E+02
+  0.13000000E+03  0.13000000E+03  0.25000000E+02  0.25000000E+02  0.13000000E+03
+  0.60000000E+02  0.16000000E+03  0.16000000E+03  0.11000000E+03  0.11000000E+03
+  0.45800000E+02  0.12000000E+03  0.45800000E+02  0.50000000E+02  0.35000000E+02
+  0.48000000E+02  0.52000000E+02  0.50000000E+02  0.70000000E+02  0.35500000E+02
+  0.33430000E+02  0.26500000E+02  0.26500000E+02  0.70000000E+02  0.70000000E+02
+  0.35500000E+02  0.26500000E+02  0.48000000E+02  0.70000000E+02  0.40000000E+02
+  0.50000000E+02  0.15000000E+02  0.40000000E+02  0.75000000E+02  0.10000000E+03
+  0.60000000E+02  0.60000000E+02  0.10000000E+03  0.30000000E+02  0.30000000E+02
+  0.13000000E+03  0.13000000E+03  0.34000000E+02  0.35000000E+02  0.35000000E+02
+  0.50000000E+02  0.50000000E+02  0.23000000E+02  0.50000000E+02  0.44000000E+02
+  0.30000000E+02  0.30000000E+02  0.25000000E+02  0.49000000E+02  0.40400000E+02
+  0.62300000E+02  0.28000000E+02  0.28000000E+02  0.11000000E+03  0.65000000E+02
+  0.57500000E+02  0.57500000E+02  0.38800000E+02  0.34000000E+02
+%FLAG ANGLE_EQUIL_VALUE
+%FORMAT(5e16.8)            
+  0.19634954E+01  0.20333086E+01  0.21118484E+01  0.20333086E+01  0.21118484E+01
+  0.20333086E+01  0.20594885E+01  0.21380283E+01  0.21380283E+01  0.20943951E+01
+  0.20943951E+01  0.21293017E+01  0.21816616E+01  0.21816616E+01  0.20943951E+01
+  0.21345377E+01  0.20594885E+01  0.20943951E+01  0.19198622E+01  0.19216075E+01
+  0.19216075E+01  0.19216075E+01  0.19004890E+01  0.19111355E+01  0.19373155E+01
+  0.19373155E+01  0.19373155E+01  0.19111355E+01  0.18849556E+01  0.18762289E+01
+  0.18849556E+01  0.18849556E+01  0.18849556E+01  0.18675023E+01  0.19198622E+01
+  0.19373155E+01  0.18936822E+01  0.19809487E+01  0.19216075E+01  0.19896753E+01
+  0.18849556E+01  0.19809487E+01  0.19198622E+01  0.19896753E+01  0.19809487E+01
+  0.19216075E+01  0.18675023E+01  0.19024089E+01  0.18762289E+01  0.19216075E+01
+  0.19216075E+01  0.19216075E+01  0.19111355E+01  0.19111355E+01  0.19111355E+01
+  0.18762289E+01  0.18762289E+01  0.19004890E+01  0.19425515E+01  0.20071286E+01
+  0.19111355E+01  0.18849556E+01  0.18675023E+01  0.18762289E+01  0.19809487E+01
+  0.19809487E+01  0.19809487E+01  0.19722221E+01  0.19896753E+01  0.18849556E+01
+  0.19216075E+01  0.19634954E+01  0.19826940E+01  0.18849556E+01  0.19198622E+01
+  0.18762289E+01  0.19984020E+01  0.18919369E+01  0.19216075E+01  0.19216075E+01
+  0.19425515E+01  0.22689280E+01  0.20943951E+01  0.22689280E+01  0.21642083E+01
+  0.18500490E+01  0.19198622E+01  0.21380283E+01  0.21816616E+01  0.19634954E+01
+  0.21293017E+01  0.22794000E+01  0.22794000E+01  0.18744836E+01  0.18744836E+01
+  0.22584561E+01  0.18744836E+01  0.21642083E+01  0.19547688E+01  0.20594885E+01
+  0.19547688E+01  0.19600047E+01  0.18884463E+01  0.19338248E+01  0.19024089E+01
+  0.19216075E+01  0.19216075E+01  0.19216075E+01  0.18936822E+01  0.18936822E+01
+  0.19024089E+01  0.19216075E+01  0.18849556E+01  0.19285888E+01  0.20594885E+01
+  0.20333086E+01  0.21118484E+01  0.20594885E+01  0.21380283E+01  0.21642083E+01
+  0.20420352E+01  0.20420352E+01  0.19931660E+01  0.21903882E+01  0.22165682E+01
+  0.18762289E+01  0.18151424E+01  0.21467550E+01  0.20420352E+01  0.20420352E+01
+  0.20943951E+01  0.20943951E+01  0.20943951E+01  0.20943951E+01  0.19111355E+01
+  0.19111355E+01  0.19111355E+01  0.20943951E+01  0.20943951E+01  0.20943951E+01
+  0.20943951E+01  0.21991149E+01  0.21991149E+01  0.18849556E+01  0.18849556E+01
+  0.18500490E+01  0.18500490E+01  0.16580628E+01  0.16580628E+01
+%FLAG CHARMM_UREY_BRADLEY_COUNT
+%COMMENT  V(ub) = K_ub(r_ik - R_ub)**2
+%COMMENT  Number of Urey Bradley terms and types
+%FORMAT(2i8)               
+    2117      48
+%FLAG CHARMM_UREY_BRADLEY
+%COMMENT  List of the two atoms and its parameter index
+%COMMENT  in each UB term: i,k,index
+%FORMAT(10i8)              
+       2       5      48       3       5      48       4       5      48       5
+       8      38       5       9      38       5      10      24       8       9
+      37       8      10      38       9      10      38       7      11      38
+       7      12      38      11      12      37      15      16      37      15
+      17      37      16      17      37      22      25      38      22      26
+      14      22      30      14      25      26      38      25      30      38
+      26      30      14      24      27      38      24      28      38      24
+      29      38      27      28      37      27      29      37      28      29
+      37      24      31      38      24      32      38      24      33      24
+      31      32      37      31      33      38      32      33      38      30
+      34      38      30      35      38      30      36      38      34      35
+      37      34      36      37      35      36      37      41      44      38
+      41      45      38      44      45      37      52      55      38      52
+      56      38      52      57      24      55      56      37      55      57
+      38      56      57      38      54      58      38      54      59      14
+      54      63      14      58      59      38      58      63      38      59
+      63      14      57      60      38      57      61      38      57      62
+      38      60      61      37      60      62      37      61      62      37
+      57      64      38      57      65      38      57      66      38      64
+      65      37      64      66      37      65      66      37      71      74
+      38      71      75      14      71      79      14      74      75      38
+      74      79      38      75      79      14      73      76      38      73
+      77      38      73      78      38      76      77      37      76      78
+      37      77      78      37      73      80      38      73      81      38
+      73      82      24      80      81      37      80      82      38      81
+      82      38      79      83      38      79      84      38      79      85
+      38      83      84      37      83      85      37      84      85      37
+      90      93      38      90      94      38      90      95      38      93
+      94      37      93      95      37      94      95      37     100     103
+      38     100     104      38     100     105      38     103     104      37
+     103     105      37     104     105      37     110     113      38     110
+     114      38     110     115      24     113     114      37     113     115
+      38     114     115      38     112     116      38     112     117      14
+     112     121      14     116     117      38     116     121      38     117
+     121      14     115     118      38     115     119      38     115     120
+      38     118     119      37     118     120      37     119     120      37
+     115     122      38     115     123      38     115     124      38     122
+     123      37     122     124      37     123     124      37     129     132
+      38     129     133      38     129     134      38     132     133      37
+     132     134      37     133     134      37     139     142      38     139
+     143      14     139     147      14     142     143      38     142     147
+      38     143     147      14     141     144      38     141     145      38
+     141     146      38     144     145      37     144     146      37     145
+     146      37     141     148      38     141     149      38     141     150
+      38     148     149      37     148     150      37     149     150      37
+     155     158      38     155     159      38     158     159      37     158
+     160      19     159     160      19     157     161      42     157     162
+      42     161     162      44     167     170      38     167     171      38
+     167     172      24     170     171      37     170     172      38     171
+     172      38     169     173      38     169     174      38     169     175
+      24     173     174      37     173     175      38     174     175      38
+     172     176      38     172     177      38     176     177      37     178
+     181       1     178     184       1     181     184       1     191     194
+      38     191     195      14     191     199      14     194     195      38
+     194     199      38     195     199      14     193     196      38     193
+     197      38     193     198      38     196     197      37     196     198
+      37     197     198      37     193     200      38     193     201      38
+     193     202      38     200     201      37     200     202      37     201
+     202      37     207     210      38     207     211      14     207     215
+      14     210     211      38     210     215      38     211     215      14
+     209     212      38     209     213      38     209     214      38     212
+     213      37     212     214      37     213     214      37     209     216
+      38     209     217      38     209     218      24     216     217      37
+     216     218      38     217     218      38     215     219      38     215
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+    2415    2420      38    2416    2420      14    2414    2417      38    2414
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+      24    2431    2432      37    2431    2433      38    2432    2433      38
+    2430    2434      38    2430    2435      38    2434    2435      37    2434
+    2436      19    2435    2436      19    2433    2437      42    2433    2438
+      42    2437    2438      44    2443    2446      38    2443    2447      38
+    2443    2448      24    2446    2447      37    2446    2448      38    2447
+    2448      38    2445    2449      38    2445    2450      38    2445    2451
+      24    2449    2450      37    2449    2451      38    2450    2451      38
+    2448    2452      38    2448    2453      38    2452    2453      37    2454
+    2457       1    2454    2460       1    2457    2460       1    2467    2470
+      38    2467    2471      38    2467    2472      24    2470    2471      37
+    2470    2472      38    2471    2472      38    2469    2473      38    2469
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+    2476    2477      37    2478    2481       1    2478    2484       1    2481
+    2484       1    2467    2488      42    2467    2489      42    2488    2489
+      44
+%FLAG CHARMM_UREY_BRADLEY_FORCE_CONSTANT
+%COMMENT  K_ub: kcal/mole/rad**2 
+%FORMAT(5e16.8)            
+  0.90000000E+02  0.22000000E+02  0.22000000E+02  0.25000000E+02  0.25000000E+02
+  0.35000000E+02  0.25000000E+02  0.22530000E+02  0.22530000E+02  0.22530000E+02
+  0.80000000E+01  0.80000000E+01  0.80000000E+01  0.80000000E+01  0.54000000E+01
+  0.22530000E+02  0.22530000E+02  0.22530000E+02  0.30000000E+02  0.35000000E+02
+  0.11160000E+02  0.11160000E+02  0.11160000E+02  0.11160000E+02  0.54000000E+01
+  0.22530000E+02  0.22530000E+02  0.20000000E+02  0.20000000E+02  0.20000000E+02
+  0.20000000E+02  0.25000000E+02  0.54000000E+01  0.22530000E+02  0.22530000E+02
+  0.22530000E+02  0.54000000E+01  0.22530000E+02  0.50000000E+02  0.50000000E+02
+  0.50000000E+02  0.50000000E+02  0.50000000E+02  0.70000000E+02  0.20000000E+02
+  0.20000000E+02  0.20000000E+02  0.20000000E+02
+%FLAG CHARMM_UREY_BRADLEY_EQUIL_VALUE
+%COMMENT  r_ub: A 
+%FORMAT(5e16.8)            
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+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
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+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+%FLAG SCNB_SCALE_FACTOR
+%FORMAT(5e16.8)            
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+  0.10000000E+01  0.10000000E+01  0.10000000E+01  0.10000000E+01
+%FLAG CHARMM_NUM_IMPROPERS
+%COMMENT  Number of terms contributing to the
+%COMMENT  quadratic four atom improper energy term:
+%COMMENT  V(improper) = K_psi(psi - psi_0)**2
+%FORMAT(10i8)              
+     418
+%FLAG CHARMM_IMPROPERS
+%COMMENT  List of the four atoms in each improper term
+%COMMENT  i,j,k,l,index  i,j,k,l,index
+%COMMENT  where index is into the following two lists:
+%COMMENT  CHARMM_IMPROPER_{FORCE_CONSTANT,IMPROPER_PHASE}
+%FORMAT(10i8)              
+      18       5      20      19       1      20      18      22      21       2
+      37      22      39      38       1      39      37      41      40       2
+      48      41      50      49       1      50      48      52      51       2
+      67      52      69      68       1      69      67      71      70       2
+      86      71      88      87       1      88      86      90      89       2
+      96      90      98      97       1      98      96     100      99       2
+     106     100     108     107       1     108     106     110     109       2
+     125     110     127     126       1     127     125     129     128       2
+     135     129     137     136       1     137     135     139     138       2
+     151     139     153     152       1     153     151     155     154       2
+     163     155     165     164       1     160     157     162     161       3
+     165     163     167     166       2     187     167     189     188       1
+     180     181     184     178       4     189     187     191     190       2
+     203     191     205     204       1     205     203     207     206       2
+     222     207     224     223       1     224     222     226     225       5
+     229     226     231     230       6     231     229     233     232       2
+     246     233     248     247       1     248     246     250     249       2
+     261     250     263     262       1     258     255     260     259       3
+     263     261     265     264       2     275     265     277     276       1
+     270     272     267     271       7     270     267     272     271       8
+     272     270     273     274       9     272     270     274     273       9
+     277     275     279     278       2     285     279     287     286       1
+     287     285     289     288       2     302     289     304     303      10
+     304     302     308     305      11     316     308     318     317      12
+     318     316     320     319       2     340     320     342     341       1
+     342     340     344     343       2     354     344     356     355       1
+     349     351     346     350       7     349     346     351     350       8
+     351     349     352     353       9     351     349     353     352       9
+     356     354     358     357       2     373     358     375     374      10
+     375     373     379     376      11     387     379     389     388      12
+     389     387     391     390       2     397     391     399     398       1
+     399     397     401     400       2     409     401     411     410       1
+     406     403     408     407       3     411     409     413     412       2
+     428     413     430     429       1     430     428     432     431       2
+     438     432     440     439       1     440     438     442     441       2
+     462     442     464     463       1     464     462     466     465       2
+     482     466     484     483       1     484     482     486     485       2
+     504     486     506     505       1     506     504     508     507       2
+     528     508     530     529       1     521     522     525     519       4
+     530     528     532     531       2     542     532     544     543       1
+     537     539     534     538       7     537     534     539     538       8
+     539     537     540     541       9     539     537     541     540       9
+     544     542     546     545       2     556     546     558     557       1
+     558     556     560     559       2     575     560     577     576       1
+     577     575     579     578       2     587     579     589     588       1
+     584     581     586     585       3     589     587     591     590       2
+     609     591     611     610      10     611     609     615     612      11
+     623     615     625     624      12     625     623     627     626       2
+     639     627     641     640       1     641     639     643     642       2
+     658     643     660     659       1     660     658     662     661       2
+     675     662     677     676       1     677     675     679     678       5
+     682     679     684     683       6     684     682     686     685       2
+     706     686     708     707       1     699     700     703     697       4
+     715     717     718     716      13     721     717     720     722      14
+     718     715     720     719      15     715     718     717     716      16
+     721     720     717     722      17     718     720     715     719      18
+     708     706     710     709       2     723     710     725     724       1
+     725     723     727     726       2     737     727     739     738       1
+     739     737     741     740       2     761     741     763     762       1
+     763     761     765     764       2     776     765     778     777       1
+     773     770     775     774       3     778     776     780     779       2
+     787     780     789     788       1     789     787     791     790       2
+     806     791     808     807       1     808     806     810     809       5
+     813     810     815     814       6     815     813     817     816       2
+     837     817     839     838      10     830     831     834     828       4
+     839     837     843     840      11     851     843     853     852      12
+     853     851     855     854       2     870     855     872     871      10
+     872     870     876     873      11     884     876     886     885      12
+     886     884     888     887       5     891     888     893     892       6
+     893     891     895     894       2     915     895     917     916       1
+     908     909     912     906       4     917     915     919     918       2
+     937     919     939     938       1     939     937     941     940       2
+     951     941     953     952       1     946     948     943     947       7
+     946     943     948     947       8     948     946     949     950       9
+     948     946     950     949       9     953     951     955     954       2
+     970     955     972     971       1     972     970     974     973       2
+     989     974     991     990       1     991     989     993     992       2
+    1008     993    1010    1009       1    1010    1008    1012    1011       2
+    1019    1012    1021    1020       1    1021    1019    1023    1022       2
+    1030    1023    1032    1031       1    1032    1030    1034    1033       2
+    1047    1034    1049    1048      10    1042    1044    1039    1043       7
+    1042    1039    1044    1043       8    1044    1042    1045    1046       9
+    1044    1042    1046    1045       9    1049    1047    1053    1050      11
+    1061    1053    1063    1062      12    1063    1061    1065    1064       5
+    1068    1065    1070    1069       6    1070    1068    1072    1071       2
+    1082    1072    1084    1083       1    1084    1082    1086    1085       2
+    1094    1086    1096    1095       1    1091    1088    1093    1092       3
+    1096    1094    1098    1097       2    1106    1098    1108    1107       1
+    1103    1100    1105    1104       3    1108    1106    1110    1109       2
+    1130    1110    1132    1131       1    1123    1124    1127    1121       4
+    1132    1130    1134    1133       2    1146    1134    1148    1147       1
+    1148    1146    1150    1149       2    1160    1150    1162    1161       1
+    1162    1160    1164    1163       2    1184    1164    1186    1185       1
+    1186    1184    1188    1187       2    1200    1188    1202    1201       1
+    1202    1200    1204    1203       2    1222    1204    1224    1223       1
+    1224    1222    1226    1225       2    1233    1226    1235    1234       1
+    1235    1233    1237    1236       2    1249    1237    1251    1250       1
+    1251    1249    1253    1252       2    1261    1253    1263    1262       1
+    1258    1255    1260    1259       3    1263    1261    1265    1264       2
+    1276    1265    1278    1277       1    1273    1270    1275    1274       3
+    1278    1276    1280    1279       2    1286    1280    1288    1287       1
+    1288    1286    1290    1289       2    1305    1290    1307    1306       1
+    1307    1305    1309    1308       2    1315    1309    1317    1316       1
+    1317    1315    1319    1318       2    1325    1319    1327    1326       1
+    1327    1325    1329    1328       2    1336    1329    1338    1337       1
+    1338    1336    1340    1339       5    1343    1340    1345    1344       6
+    1345    1343    1347    1346       2    1355    1347    1357    1356       1
+    1352    1349    1354    1353       3    1357    1355    1359    1358       2
+    1371    1359    1373    1372      10    1373    1371    1377    1374      11
+    1385    1377    1387    1386      12    1387    1385    1389    1388       2
+    1400    1389    1402    1401       1    1397    1394    1399    1398       3
+    1402    1400    1404    1403       2    1419    1404    1421    1420       1
+    1421    1419    1423    1422       2    1436    1423    1438    1437       1
+    1438    1436    1440    1439       2    1452    1440    1454    1453       1
+    1454    1452    1456    1455       2    1471    1456    1473    1472       1
+    1473    1471    1475    1474       5    1478    1475    1480    1479       6
+    1480    1478    1482    1481       5    1485    1482    1487    1486       6
+    1487    1485    1489    1488       5    1492    1489    1494    1493       6
+    1494    1492    1496    1495       2    1516    1496    1518    1517       1
+    1509    1510    1513    1507       4    1518    1516    1520    1519       2
+    1532    1520    1534    1533       1    1534    1532    1536    1535       2
+    1553    1536    1555    1554       1    1555    1553    1557    1556       2
+    1568    1557    1570    1569       1    1565    1562    1567    1566       3
+    1570    1568    1572    1571       2    1585    1572    1587    1586       1
+    1580    1582    1577    1581       7    1580    1577    1582    1581       8
+    1582    1580    1583    1584       9    1582    1580    1584    1583       9
+    1587    1585    1589    1588       2    1605    1589    1607    1606       1
+    1607    1605    1609    1608       2    1624    1609    1626    1625      10
+    1626    1624    1630    1627      11    1638    1630    1640    1639      12
+    1640    1638    1642    1641       2    1660    1642    1662    1661       1
+    1662    1660    1664    1663       2    1670    1664    1672    1671       1
+    1672    1670    1674    1673       2    1687    1674    1689    1688       1
+    1682    1684    1679    1683       7    1682    1679    1684    1683       8
+    1684    1682    1685    1686       9    1684    1682    1686    1685       9
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+    2480    2481    2484    2478       4    2487    2467    2489    2488      19
+%FLAG CHARMM_NUM_IMPR_TYPES
+%COMMENT  Number of unique parameters contributing to the
+%COMMENT  quadratic four atom improper energy term
+%FORMAT(i8)                
+      19
+%FLAG CHARMM_IMPROPER_FORCE_CONSTANT
+%COMMENT  K_psi: kcal/mole/rad**2 
+%FORMAT(5e16.8)            
+  0.12000000E+03  0.20000000E+02  0.96000000E+02  0.40000000E+02  0.20000000E+02
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+  0.00000000E+00  0.12000000E+03  0.45000000E+00  0.50000000E+00  0.50000000E+00
+  0.45000000E+00  0.50000000E+00  0.50000000E+00  0.96000000E+02
+%FLAG CHARMM_IMPROPER_PHASE
+%COMMENT  psi: degrees
+%FORMAT(5e16.8)            
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
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+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG SOLTY
+%FORMAT(5e16.8)            
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+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG LENNARD_JONES_ACOEF
+%FORMAT(5e16.8)            
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+%FLAG HBOND_ACOEF
+%FORMAT(5e16.8)            
+
+%FLAG HBOND_BCOEF
+%FORMAT(5e16.8)            
+
+%FLAG HBCUT
+%FORMAT(5e16.8)            
+
+%FLAG AMBER_ATOM_TYPE
+%FORMAT(20a4)              
+NH3 HC  HC  HC  CT1 HB  CT2 HA  HA  CT2 HA  HA  S   CT3 HA  HA  HA  C   O   NH1 
+H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 H   
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+HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 
+HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 HA  HA  HA  
+CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  
+CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  
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+HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  CT3 HA  HA  
+HA  C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  
+S   CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  
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+HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 
+H   CT1 HB  CT2 HA  HA  CY  CA  HP  NY  H   CPT CPT CA  HP  CA  HP  CA  HP  CA  
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+HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NH3 
+HC  HC  HC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NC2 HC  
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+H   C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  HA  C   O   NH1 H   CT1 
+HB  CT2 HA  HA  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  
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+HA  CT2 HA  HA  NH3 HC  HC  HC  C   O   N   CP3 HA  HA  CP1 HB  CP2 HA  HA  CP2 
+HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   
+NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 
+H   CT1 HB  CT2 HA  HA  CT2 HA  HA  S   CT3 HA  HA  HA  C   O   NH1 H   CT2 HB  
+HB  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NC2 HC  C   NC2 
+HC  HC  NC2 HC  HC  C   O   NH1 H   CT1 HB  CT2 HA  HA  NR1 H   CPH1CPH2HR1 NR2 
+CPH1HR3 C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  HA  C   O   NH1 H   
+CT1 HB  CT2 HA  HA  CY  CA  HP  NY  H   CPT CPT CA  HP  CA  HP  CA  HP  CA  HP  
+C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 
+HB  CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  
+HA  CT3 HA  HA  HA  C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  
+HA  CT2 HA  HA  CT2 HA  HA  NC2 HC  C   NC2 HC  HC  NC2 HC  HC  C   O   N   CP3 
+HA  HA  CP1 HB  CP2 HA  HA  CP2 HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 
+HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   N   CP3 HA  HA  CP1 HB  CP2 HA  HA  
+CP2 HA  HA  C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 
+HA  HA  CT2 HA  HA  NC2 HC  C   NC2 HC  HC  NC2 HC  HC  C   O   NH1 H   CT1 HB  
+CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NH3 HC  HC  HC  C   O   NH1 H   
+CT1 HB  CT2 HA  HA  CC  O   NH2 H   H   C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  
+HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  
+HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 
+HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   
+NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  
+HA  CC  O   NH2 H   H   C   O   N   CP3 HA  HA  CP1 HB  CP2 HA  HA  CP2 HA  HA  
+C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  
+HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 
+HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  
+NC2 HC  C   NC2 HC  HC  NC2 HC  HC  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  
+HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  HA  C   
+O   NH1 H   CT1 HB  CT2 HA  HA  CY  CA  HP  NY  H   CPT CPT CA  HP  CA  HP  CA  
+HP  CA  HP  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   
+O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NH3 HC  HC  
+HC  C   O   NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT1 HA  
+CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  
+C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 
+HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  
+CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  
+CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  S   HS  C   O   NH1 H   CT2 
+HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  
+CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   N   CP3 HA  HA  CP1 HB  CP2 HA  
+HA  CP2 HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   
+O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   
+NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  S   CT3 HA  HA  HA  C   O   NH1 H   CT1 
+HB  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  CT3 
+HA  HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT2 HB  HB  C   O   NH1 
+H   CT2 HB  HB  C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  HA  
+CT2 HA  HA  CT2 HA  HA  NC2 HC  C   NC2 HC  HC  NC2 HC  HC  C   O   NH1 H   CT1 
+HB  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  
+CA  CA  HP  CA  HP  CA  OH1 H   CA  HP  CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  
+HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  
+O   NH2 H   H   C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  HP  CA  HP  
+CA  HP  CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 HA  HA  HA  CT3 
+HA  HA  HA  C   O   N   CP3 HA  HA  CP1 HB  CP2 HA  HA  CP2 HA  HA  C   O   NH1 
+H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NH3 HC  HC  HC  C   
+O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  
+HA  CC  O   NH2 H   H   C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  
+HA  CT2 HA  HA  NH3 HC  HC  HC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 
+HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  
+HP  CA  OH1 H   CA  HP  CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 
+HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  
+HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  NR1 H   CPH1CPH2HR1 NR2 CPH1HR3 C   O   
+NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  CT3 HA  HA  HA  C   O   NH1 
+H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT3 HA  HA  HA  C   
+O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  
+CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 
+HA  HA  CC  OC  OC  C   O   NH1 H   CT2 HB  HB  C   O   NH1 H   CT1 HB  CT2 HA  
+HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT1 HA  OH1 H   CT3 HA  HA  HA  C   O   
+NH1 H   CT1 HB  CT2 HA  HA  NR1 H   CPH1CPH2HR1 NR2 CPH1HR3 C   O   NH1 H   CT1 
+HB  CT2 HA  HA  CA  CA  HP  CA  HP  CA  HP  CA  HP  CA  HP  C   O   N   CP3 HA  
+HA  CP1 HB  CP2 HA  HA  CP2 HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  
+OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  HP  CA  OH1 H   CA  HP  
+CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   N   
+CP3 HA  HA  CP1 HB  CP2 HA  HA  CP2 HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  
+CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 
+HB  CT2 HA  HA  CY  CA  HP  NY  H   CPT CPT CA  HP  CA  HP  CA  HP  CA  HP  C   
+O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  
+CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT3 HA  HA  
+HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  HP  CA  HP  CA  HP  CA  
+HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT2 HA  
+HA  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  
+HP  CA  HP  CA  HP  CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  NR1 H   CPH1CPH2
+HR1 NR2 CPH1HR3 C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   NH1 H   
+CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  OC  OC  C   O   
+NH1 H   CT1 HB  CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  
+CC  O   NH2 H   H   C   O   NH1 H   CT1 HB  CT2 HA  HA  CC  O   NH2 H   H   C   
+O   NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   NH1 H   CT1 HB  CT2 HA  HA  NR1 
+H   CPH1CPH2HR1 NR2 CPH1HR3 C   O   NH1 H   CT1 HB  CT2 HA  HA  OH1 H   C   O   
+NH1 H   CT1 HB  CT2 HA  HA  CA  CA  HP  CA  HP  CA  OH1 H   CA  HP  CA  HP  C   
+O   NH1 H   CT1 HB  CT2 HA  HA  S   HS  C   O   NH1 H   CT1 HB  CT2 HA  HA  CA  
+CA  HP  CA  HP  CA  HP  CA  HP  CA  HP  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 
+HA  HA  CC  OC  OC  C   O   NH1 H   CT1 HB  CT1 HA  CT3 HA  HA  HA  CT2 HA  HA  
+CT3 HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT1 HA  CT3 HA  HA  HA  CT3 
+HA  HA  HA  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CC  OC  OC  C   O   
+NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NC2 HC  C   NC2 HC  HC  NC2 
+HC  HC  C   O   NH1 H   CT1 HB  CT2 HA  HA  CT2 HA  HA  CT2 HA  HA  NC2 HC  C   
+NC2 HC  HC  NC2 HC  HC  CC  OC  OC  
+%FLAG TREE_CHAIN_CLASSIFICATION
+%FORMAT(20a4)              
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+%FLAG JOIN_ARRAY
+%FORMAT(10i8)              
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+%FORMAT(1a80)              
+modified Bondi radii (mbondi)                                                   
+%FLAG RADII
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+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
+%FLAG CHARMM_CMAP_INDEX
+%COMMENT  Atom index i,j,k,l,m of the cross term
+%COMMENT  and then pointer to CHARMM_CMAP_PARAMETER_n
+%FORMAT(6I8)               
+      18      20      22      37      39       1
+      37      39      41      48      50       1
+      48      50      52      67      69       1
+      67      69      71      86      88       1
+      86      88      90      96      98       1
+      96      98     100     106     108       1
+     106     108     110     125     127       1
+     125     127     129     135     137       1
+     135     137     139     151     153       1
+     151     153     155     163     165       1
+     163     165     167     187     189       1
+     187     189     191     203     205       1
+     203     205     207     222     224       1
+     222     224     226     229     231       2
+     229     231     233     246     248       1
+     246     248     250     261     263       1
+     261     263     265     275     277       1
+     275     277     279     285     287       1
+     285     287     289     302     304       3
+     302     304     308     316     318       4
+     316     318     320     340     342       1
+     340     342     344     354     356       1
+     354     356     358     373     375       3
+     373     375     379     387     389       4
+     387     389     391     397     399       1
+     397     399     401     409     411       1
+     409     411     413     428     430       1
+     428     430     432     438     440       1
+     438     440     442     462     464       1
+     462     464     466     482     484       1
+     482     484     486     504     506       1
+     504     506     508     528     530       1
+     528     530     532     542     544       1
+     542     544     546     556     558       1
+     556     558     560     575     577       1
+     575     577     579     587     589       1
+     587     589     591     609     611       3
+     609     611     615     623     625       4
+     623     625     627     639     641       1
+     639     641     643     658     660       1
+     658     660     662     675     677       1
+     675     677     679     682     684       2
+     682     684     686     706     708       1
+     706     708     710     723     725       1
+     723     725     727     737     739       1
+     737     739     741     761     763       1
+     761     763     765     776     778       1
+     776     778     780     787     789       1
+     787     789     791     806     808       1
+     806     808     810     813     815       2
+     813     815     817     837     839       3
+     837     839     843     851     853       4
+     851     853     855     870     872       3
+     870     872     876     884     886       4
+     884     886     888     891     893       2
+     891     893     895     915     917       1
+     915     917     919     937     939       1
+     937     939     941     951     953       1
+     951     953     955     970     972       1
+     970     972     974     989     991       1
+     989     991     993    1008    1010       1
+    1008    1010    1012    1019    1021       1
+    1019    1021    1023    1030    1032       1
+    1030    1032    1034    1047    1049       3
+    1047    1049    1053    1061    1063       4
+    1061    1063    1065    1068    1070       2
+    1068    1070    1072    1082    1084       1
+    1082    1084    1086    1094    1096       1
+    1094    1096    1098    1106    1108       1
+    1106    1108    1110    1130    1132       1
+    1130    1132    1134    1146    1148       1
+    1146    1148    1150    1160    1162       1
+    1160    1162    1164    1184    1186       1
+    1184    1186    1188    1200    1202       1
+    1200    1202    1204    1222    1224       1
+    1222    1224    1226    1233    1235       1
+    1233    1235    1237    1249    1251       1
+    1249    1251    1253    1261    1263       1
+    1261    1263    1265    1276    1278       1
+    1276    1278    1280    1286    1288       1
+    1286    1288    1290    1305    1307       1
+    1305    1307    1309    1315    1317       1
+    1315    1317    1319    1325    1327       1
+    1325    1327    1329    1336    1338       1
+    1336    1338    1340    1343    1345       2
+    1343    1345    1347    1355    1357       1
+    1355    1357    1359    1371    1373       3
+    1371    1373    1377    1385    1387       4
+    1385    1387    1389    1400    1402       1
+    1400    1402    1404    1419    1421       1
+    1419    1421    1423    1436    1438       1
+    1436    1438    1440    1452    1454       1
+    1452    1454    1456    1471    1473       1
+    1471    1473    1475    1478    1480       2
+    1478    1480    1482    1485    1487       2
+    1485    1487    1489    1492    1494       2
+    1492    1494    1496    1516    1518       1
+    1516    1518    1520    1532    1534       1
+    1532    1534    1536    1553    1555       1
+    1553    1555    1557    1568    1570       1
+    1568    1570    1572    1585    1587       1
+    1585    1587    1589    1605    1607       1
+    1605    1607    1609    1624    1626       3
+    1624    1626    1630    1638    1640       4
+    1638    1640    1642    1660    1662       1
+    1660    1662    1664    1670    1672       1
+    1670    1672    1674    1687    1689       1
+    1687    1689    1691    1709    1711       1
+    1709    1711    1713    1728    1730       1
+    1728    1730    1732    1749    1751       1
+    1749    1751    1753    1768    1770       1
+    1768    1770    1772    1782    1784       1
+    1782    1784    1786    1799    1801       1
+    1799    1801    1803    1818    1820       1
+    1818    1820    1822    1830    1832       1
+    1830    1832    1834    1840    1842       1
+    1840    1842    1844    1855    1857       1
+    1855    1857    1859    1871    1873       1
+    1871    1873    1875    1886    1888       1
+    1886    1888    1890    1893    1895       2
+    1893    1895    1897    1905    1907       1
+    1905    1907    1909    1919    1921       1
+    1919    1921    1923    1936    1938       1
+    1936    1938    1940    1956    1958       3
+    1956    1958    1962    1970    1972       4
+    1970    1972    1974    1982    1984       1
+    1982    1984    1986    2003    2005       1
+    2003    2005    2007    2018    2020       3
+    2018    2020    2024    2032    2034       4
+    2032    2034    2036    2044    2046       1
+    2044    2046    2048    2056    2058       1
+    2056    2058    2060    2080    2082       1
+    2080    2082    2084    2095    2097       1
+    2095    2097    2099    2106    2108       1
+    2106    2108    2110    2122    2124       1
+    2122    2124    2126    2142    2144       1
+    2142    2144    2146    2153    2155       1
+    2153    2155    2157    2168    2170       1
+    2168    2170    2172    2188    2190       1
+    2188    2190    2192    2205    2207       1
+    2205    2207    2209    2217    2219       1
+    2217    2219    2221    2227    2229       1
+    2227    2229    2231    2239    2241       1
+    2239    2241    2243    2249    2251       1
+    2249    2251    2253    2266    2268       1
+    2266    2268    2270    2280    2282       1
+    2280    2282    2284    2291    2293       1
+    2291    2293    2295    2308    2310       1
+    2308    2310    2312    2319    2321       1
+    2319    2321    2323    2340    2342       1
+    2340    2342    2344    2351    2353       1
+    2351    2353    2355    2371    2373       1
+    2371    2373    2375    2386    2388       1
+    2386    2388    2390    2405    2407       1
+    2405    2407    2409    2424    2426       1
+    2424    2426    2428    2439    2441       1
+    2439    2441    2443    2463    2465       1
diff -Nru test/chamber/md_engine/dhfr_cmap/Run.dhfr_charmm.md test/chamber/md_engine/dhfr_cmap/Run.dhfr_charmm.md
--- test/chamber/md_engine/dhfr_cmap/Run.dhfr_charmm.md	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr_cmap/Run.dhfr_charmm.md	2009-08-11 16:48:03.000000000 -0700
@@ -0,0 +1,32 @@
+#!/bin/csh -f
+
+if( ! $?TESTsander ) set TESTsander = "../../../../exe/sander"
+
+if( ! $?DO_PARALLEL ) then
+        setenv DO_PARALLEL " "
+endif
+
+cat > mdin <<EOF
+ short md
+ &cntrl
+   ntx=1, irest=0,
+   imin=0,nstlim=50,
+   dt=0.002,ntc=2,ntf=2,
+   ntt=1,tempi=300.0,temp0=300.0, 
+   ntpr=1,igb=1,cut=9999.0,ntwx=0,
+   ntwr=0,ntwe=0,ntb=0,
+ /
+EOF
+
+set output = mdout.dhfr_charmm
+
+touch dummy
+$DO_PARALLEL $TESTsander -O -i mdin -c inpcrd -o $output < dummy || goto error
+
+../../../dacdif $output.save $output
+/bin/rm -f mdin restrt mdinfo dummy
+exit(0)
+
+error:
+echo "  ${0}:  Program error"
+exit(1)
diff -Nru test/chamber/md_engine/dhfr_cmap/Run.dhfr_charmm.min test/chamber/md_engine/dhfr_cmap/Run.dhfr_charmm.min
--- test/chamber/md_engine/dhfr_cmap/Run.dhfr_charmm.min	1969-12-31 16:00:00.000000000 -0800
+++ test/chamber/md_engine/dhfr_cmap/Run.dhfr_charmm.min	2009-08-11 16:48:03.000000000 -0700
@@ -0,0 +1,30 @@
+#!/bin/csh -f
+
+if( ! $?TESTsander ) set TESTsander = "../../../../exe/sander"
+
+if( ! $?DO_PARALLEL ) then
+        setenv DO_PARALLEL " "
+endif
+
+cat > mdin <<EOF
+ short minimization
+ &cntrl
+   ntx=1, irest=0,
+   imin=1, 
+   maxcyc=20,ncyc=10,ntb=0,
+   ntpr=1,igb=1,cut=9999.0
+ /
+EOF
+
+set output = mdout.dhfr_charmm.min
+
+touch dummy
+$DO_PARALLEL $TESTsander -O -i mdin -c inpcrd -o $output < dummy || goto error
+
+../../../dacdif $output.save $output
+/bin/rm -f mdin restrt mdinfo dummy
+exit(0)
+
+error:
+echo "  ${0}:  Program error"
+exit(1)
diff -Nru test/Makefile test/Makefile
--- test/Makefile	2008-04-12 19:26:00.000000000 -0700
+++ test/Makefile	2009-10-15 13:03:08.000000000 -0700
@@ -464,7 +464,11 @@
 	export TESTsander='../../exe/pmemd'; cd tip4p && ./Run.tip4p_nve
 	export TESTsander='../../exe/pmemd'; cd tip5p && ./Run.tip5p
 	export TESTsander='../../exe/pmemd'; cd tip5p && ./Run.tip5p_nve
-
+#CHARMM TESTS
+	export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.min
+	export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.md
+	export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr_cmap && ./Run.dhfr_charmm.md
+	export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr_cmap && ./Run.dhfr_charmm.md
 
 test.pmemd.AMOEBA:
 	export TESTsander='../../exe/pmemd.amba'; cd amoeba_wat1 && ./Run.amoeba_wat1
----------------------------------------------------------------------------
Temporary Workarounds: None