Here is the patch to add LYN in the ff03 prep file. Apply the patch to
all_amino03.in in ~/dat/leap/prep. Should run ff03.cmd to update the
leap library.
yong
************************
*** all_amino03.in 2003-12-31 13:04:06.000000000 -0500
--- all_amino03.in 2004-06-23 23:35:05.000000000 -0400
***************
*** 780,806 ****
1 DUMM DU M 0 -1 -2 0.000 0.000 0.000
0.00000
2 DUMM DU M 1 0 -1 1.449 0.000 0.000
0.00000
3 DUMM DU M 2 1 0 1.522 111.100 0.000
0.00000
! 4 N N M 3 2 1 1.335 116.600 180.000
-0.41570
! 5 H H E 4 3 2 1.010 119.800 0.000
0.27190
! 6 CA CT M 4 3 2 1.449 121.900 180.000
-0.07206
! 7 HA H1 E 6 4 3 1.090 109.500 300.000
0.09940
! 8 CB CT 3 6 4 3 1.525 111.100 60.000
-0.04845
! 9 HB2 HC E 8 6 4 1.090 109.500 300.000
0.03400
! 10 HB3 HC E 8 6 4 1.090 109.500 60.000
0.03400
! 11 CG CT 3 8 6 4 1.525 109.470 180.000
0.06612
! 12 HG2 HC E 11 8 6 1.090 109.500 300.000
0.01041
! 13 HG3 HC E 11 8 6 1.090 109.500 60.000
0.01041
! 14 CD CT 3 11 8 6 1.525 109.470 180.000
-0.03768
! 15 HD2 HC E 14 11 8 1.090 109.500 300.000
0.01155
! 16 HD3 HC E 14 11 8 1.090 109.500 60.000
0.01155
! 17 CE CT 3 14 11 8 1.525 109.470 180.000
0.32604
! 18 HE2 HP E 17 14 11 1.090 109.500 300.000
-0.03358
! 19 HE3 HP E 17 14 11 1.090 109.500 60.000
-0.03358
! 20 NZ N3 B 17 14 11 1.470 109.470 180.000
-1.03581
! 21 HZ2 H E 20 17 14 1.010 109.470 180.000
0.38604
! 22 HZ3 H E 20 17 14 1.010 109.470 300.000
0.38604
! 23 C C M 6 4 3 1.522 111.100 180.000
0.59730
! 24 O O E 24 6 4 1.229 120.500 0.000
-0.56790
IMPROPER
-M CA N H
--- 780,814 ----
1 DUMM DU M 0 -1 -2 0.000 0.000 0.000
0.00000
2 DUMM DU M 1 0 -1 1.449 0.000 0.000
0.00000
3 DUMM DU M 2 1 0 1.522 111.100 0.000
0.00000
! 4 N N M 3 2 1 1.335 116.600 180.000
-0.453388
! 5 H H E 4 3 2 1.010 119.800 0.000
0.289695
! 6 CA CT M 4 3 2 1.449 121.900 180.000
-0.024500
! 7 HA H1 E 6 4 3 1.090 109.500 300.000
0.099553
! 8 CB CT 3 6 4 3 1.525 111.100 60.000
0.035478
! 9 HB2 HC E 8 6 4 1.090 109.500 300.000
0.004797
! 10 HB3 HC E 8 6 4 1.090 109.500 60.000
0.004797
! 11 CG CT 3 8 6 4 1.525 109.470 180.000
-0.019962
! 12 HG2 HC E 11 8 6 1.090 109.500 300.000
-0.015610
! 13 HG3 HC E 11 8 6 1.090 109.500 60.000
-0.015610
! 14 CD CT 3 11 8 6 1.525 109.470 180.000
0.041105
! 15 HD2 HC E 14 11 8 1.090 109.500 300.000
0.008304
! 16 HD3 HC E 14 11 8 1.090 109.500 60.000
0.008304
! 17 CE CT 3 14 11 8 1.525 109.470 180.000
0.188382
! 18 HE2 HP E 17 14 11 1.090 109.500 300.000
0.016810
! 19 HE3 HP E 17 14 11 1.090 109.500 60.000
0.016810
! 20 NZ N3 B 17 14 11 1.470 109.470 180.000
-0.894254
! 21 HZ2 H E 20 17 14 1.010 109.470 180.000
0.332053
! 22 HZ3 H E 20 17 14 1.010 109.470 300.000
0.332053
! 23 C C M 6 4 3 1.522 111.100 180.000
0.608464
! 24 O O E 24 6 4 1.229 120.500 0.000
-0.563281
!
! CHARGE
! -0.453388 0.289695 -0.024500 0.099553 0.035478
! 0.004797 0.004797 -0.019962 -0.015610 -0.015610
! 0.041105 0.008304 0.008304 0.188382 0.016810
! 0.016810 -0.894254 0.332053 0.332053 0.608464
! -0.563281
!
IMPROPER
-M CA N H
Received on Wed Apr 05 2006 - 23:50:01 PDT
