On Thu, Dec 03, 2020, divyabharathi korlepara wrote:
> I am trying to use MMPBSA.py.MPI program to get binding
>affinities. I am using amber20tools for this purpose.
Does everything work OK with MMPBSA.py itself? That will help narrow
down the problem. It looks like you are analyzing only a fairly small
number of frames: do you really need the parallel version.
Do the test cases work? That will also help see if there is (perhaps)
some problem related to python2 vs python3.
[Aside to the list: our python and mmpbsa experts have moved on to
"real" jobs. It would be great if someone who uses these programs
regularly would be willing to help out in debugging.]
...thanks...dac
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Received on Thu Dec 03 2020 - 06:00:03 PST
