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

--
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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