[AMBER-Developers] polar solvation decomposition in MMPBSA.py broken

From: Jason Swails <jason.swails.gmail.com>
Date: Sun, 21 Feb 2016 14:20:12 -0500

Hi,

It seems that some of the recent changes to PBSA have broken decomposition
analysis in MM/PBSA analyses. If you look at the failures in the MMPBSA.py
test suite, the polar solvation terms for all residues are about 0, which
is very different (by up to ~100 kcal/mol) than the values that came before.

Any ideas what may be going on here?

Thanks,
Jason 

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sun Feb 21 2016 - 11:30:03 PST
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