Hello everyone,
The problem about no bond vdwaals and 1-4VDW values in mm-pbsa calculation has already solved.
I wandering can mm-pbsa.pl run in parallel form?
After test MMPBSA.py test, I run it with my own system but still did not get vdwaals and 1-4VDW values while it is OK with mm-pbsa.pl. Do you have any suggestions on this problem?
Thanks so much for your help
Xueqin
Following is my MMPBSA.py input:
###################################################################
#input file for running PB and GB in serial
&general
startframe=1, endframe=5, interval=1,
solvated_prmtop='E169-A-solvated.prmtop', complex_prmtop='E169-A.prmtop',
receptor_prmtop='E169.prmtop', ligand_prmtop='A.prmtop',
receptor_mask=':1-308', ligand_mask=':309',
verbose=2,
mpi_cmd='mpirun -np 4', nproc=4
# entropy=1,
/
&gb
igb=2, saltcon=0.100,
#/
#&pb
# istrng=0.100,
/
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Received on Thu Jan 14 2010 - 20:00:02 PST
