Is there any way that these two frames are just copies of the same frame? A
duplicate when you were pre-processing the trajectory maybe? And you say the
results are the same to how many decimal places?
-Bill
On Thu, Jul 14, 2011 at 5:33 PM, Victor Ma <victordsmagift.gmail.com> wrote:
> 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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--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Sun Jul 17 2011 - 10:00:04 PDT
