MMPBSA.py is really just a script that calls other Amber programs to perform energy calculations. In general, MMPBSA.py calls sander for the energy calculations, so I would suggest starting there. Maybe someone else with more knowledge of sander can tell you which subroutine within sander codes for the electrostatic calculations.
Hope that helps.
-Bill
> On Aug 29, 2024, at 5:16 AM, Anupaul Baruah via AMBER <amber.ambermd.org> wrote:
>
> Dear all
>
> 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. Thanking you. With regards
>
> Anupaul Baruah
>
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Received on Thu Aug 29 2024 - 17:00:02 PDT
