Interesting ... can you email me off list both the trajectory that
works with with the script and the trajectory that doesn't work with
the script? Of course both with prmtop files. Only a few snapshots
will do ...
All the best,
Ray
On Tue, Nov 1, 2011 at 6:06 PM, manikanthan bhavaraju
<manikanthanbhavaraju.gmail.com> wrote:
> Yes, I am using MMPBSA.py script of AmerTools1.5 to calculate PBSA and
> nmode. I don't know why MMPBSA.py could calculate the GBSA and PBSA and
> nmode properly for explicit solvent equilibrated .mdcrd files but not with
> implicit solvent.
>
>
>
> mani
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Received on Tue Nov 01 2011 - 21:30:03 PDT
