[AMBER] problem with MMPBSA.py

From: xueqin pang <pangxueqintea.yahoo.com.cn>
Date: Fri, 15 Jan 2010 11:50:21 +0800 (CST)

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
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