I believe there is a bug when running mmpbsa with idecomp setup for
pairwise energies (idecomp=3 or idecomp=4).
In this mode the internal energies are reported at zero, while all other
energies are given with reasonable values that add up to their total value
and matches the results you would get if you ran it with idecomp=1-2 (per
residue).
The error appears in both the csv, and final decomposition output and means
that the energies do not add up as they are supposed to. The energies in
FINAL_RESULTS_MMPBSA, still include the summed total of the internal
energies, and give identical results as when ran with idecomp=1-2.
I'm running MMPBSA.py Version=14.0, and don't have access to any earlier
versions so I don't know how long this bug have been around.
Does anyone know of any fix this bug?
Kind Regards
Tue
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Received on Sun Feb 13 2022 - 19:00:02 PST
