[AMBER] problem with running MMPBSA.py on a single frame

From: Victor Ma <victordsmagift.gmail.com>
Date: Thu, 14 Jul 2011 16:10:22 -0500

hi all

I'd like to run some MMPBSA calculations on a single frame. However I am
getting identical energies from different frame. So this is the
mmpbsa.inI'm using:

Pairwise GB and PB decomposition
   startframe=44, endframe=44, keep_files=2,
  igb=5, saltcon=0.100,

And this is the command line I used to run MMPBSA:
MMPBSA -O -i mmpbsa.in -o mmpbsa.dat.gb -sp complex_wat.prmtop -cp
complex_new.prmtop -rp receptor.prmtop -lp lig.prmtop -y prod.mdcrd.gz

I tried PB as well. Same problem.

However when I ran MMPBSA.py on a range of frames, the result does change
depending on the range. So what's going on here? Did I misread anything?

Thanks a lot.

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Received on Thu Jul 14 2011 - 14:30:03 PDT
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