Hello,
It appears as though some changes have been made in the PBSA that have
broken input files we've been using for MMPBSA. The input file is
shown below, along with the error in the mdout that it gave. Any
ideas?
---------------------------------------------------------------------------------------------
File generated by MMPBSA.py
&cntrl
ntb=0, igb=10, cut=999.0, nsnb=99999,
imin=5, maxcyc=0, cutcap=-1, xcap=0,
ycap=0, zcap=0, idecomp=0, ntpr=1,
ivcap=0, ntmin=2,
/
&pb
dbfopt=1, epsin=1, epsout=80, istrng=100.0,
radiopt=0, sprob=1.4, space=0.5, maxitn=1000,
npopt=1, cavity_surften=0.00542, cavity_offset=-1.008,
fillratio=4,
/
---------------------------------------------------------------------------------------------
And the sander mdout errors:
---------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags:
PB Info in pb_read(): igb has been overwritten by ipb
PB Info in pb_read(): npopt has been overwritten with inp
PB Bomb in pb_read(): use of radi other than vdw sigma for
np solvation dispersion/cavity is not supported!
---------------------------------------------------------------------------------------------
Thanks,
Jason
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Fri Feb 05 2010 - 10:30:03 PST
