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

From: Ray Luo <rluo.uci.edu>
Date: Wed, 24 Feb 2016 14:03:08 -0800

It turns out the unit change wasn't applied to the decomp routine.
It's being checked in.

Ray

--
Ray Luo, Ph.D.
Professor
Biochemistry, Molecular Biophysics, Chemical Physics,
Chemical and Biomedical Engineering
University of California, Irvine, CA 92697-3900
On Sun, Feb 21, 2016 at 6:31 PM, Ray Luo <rluo.uci.edu> wrote:
> Will take a look ...
>
> Ray
> --
> Ray Luo, Ph.D.
> Professor
> Biochemistry, Molecular Biophysics, Chemical Physics,
> Chemical and Biomedical Engineering
> University of California, Irvine, CA 92697-3900
>
>
> On Sun, Feb 21, 2016 at 11:20 AM, Jason Swails <jason.swails.gmail.com> wrote:
>> 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 Wed Feb 24 2016 - 14:30:04 PST