[AMBER-Developers] problem with MMPBSA.py (and patch)

From: Jason Swails <jason.swails.gmail.com>
Date: Sat, 17 Apr 2010 10:11:06 -0400


There was an error in MMPBSA.py such that the total energies did not
appear to add up to the sum of the potential terms shown. This was
because bonded potential terms were added to the total yet not
displayed by default. This has been fixed (along with the test cases,
and they all pass) in the following patch.

This was only present for PB, the GB had been fixed in the tree a long
time ago. Sorry for not catching this sooner.


Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
AMBER-Developers mailing list
Received on Sat Apr 17 2010 - 07:30:02 PDT
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