On Thu, Aug 29, 2024, Anupaul Baruah via AMBER wrote:
>I would like to modify the code of electrostatic energy calculation of
>MMPBSA in Amber. I need to know which code in the Amber software takes care
>of the electrostatic energy of the MMPBSA calculation so that I can modify
>it.
It would help to know more about what you would like to change. Also, the
answer depends on whether you are using PB or GB for the electrostatic
component of solvation: if you change the intrinsic (or "gas phase") model
for electrostatic, you would need to modify the solvation contribution in
the same way.
If you are planning code changes, I would recommend to do all (initial)
calculations "by hand", i.e. not use the MMPBSA driver programs. This is
because there may be assumptions in those latter codes that could no longer
be correct with modified codes.
...good luck...dac
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Received on Fri Sep 06 2024 - 07:00:03 PDT
