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
&general
startframe=44, endframe=44, keep_files=2,
/
&gb
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.
Victor
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Received on Thu Jul 14 2011 - 14:30:03 PDT
