[AMBER] MMPBSA.py reports ESCF for receptor when only ligand is chosen as QM region

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From: CA Mattelaer via AMBER <amber.ambermd.org>
Date: Wed, 31 Jan 2024 11:09:18 +0100

Dear all

When doing a QM/MM-GBSA analysis, MMPBSA.py reports ESCF for the
receptor part of the analysis even when only selecting the ligand as QM
region. This is unexpected behaviour.

Based on the value of ESCF and comparison of output files of receptor
and complex, MMPBSA.py seems to just take the line where it expects ESCF
(in this case CMAP value) without checking if it has to look for ESCF in
the first place. This seems like a bug to me.

Kind regards

Charles-Alexandre Mattelaer

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text/plain attachment: FINAL_RESULTS_MMPBSA.dat

text/plain attachment: _MMPBSA_receptor_gb.mdout.0

text/plain attachment: _MMPBSA_complex_gb.mdout.0

Received on Wed Jan 31 2024 - 02:30:02 PST