Thanks Mengjuei,
I built and tested the current state of the git repo which has, to my
knowledge, both the new version of MMPBSA.py and your changes (according to
the git log). It passed all tests for MMPBSA.py, so it should be fine on
our end.
Thanks!
Jason
On Thu, May 27, 2010 at 6:21 PM, MengJuei Hsieh <mengjueh.uci.edu> wrote:
> Dear Dr. Case,
>
> Yes, the commit should find some way into the AT bugfix, but I want to make
> sure that the first part of the commit doesn't break Jason's newly patched
> MMPBSA_py. Jason, can you help me on this one?
>
> Best,
> --
> Mengjuei Hsieh, Molecular Biology & Biochem, Univ. of California Irvine.
>
> > From: case <case.biomaps.rutgers.edu>
> > On another point: Do you want the following commit to be made into a
> bugfix?
> >
> > commit a597f08d857589b9e647ac85306ccc94b290ea2d
> > Author: Mengjuei Hsieh <mjhsieh.gmail.com>
> > Date: Mon May 24 14:43:54 2010 -0700
> >
> > 1. Corrected the inconsistent default cutres values (PBSA) between
> > C/Fortran version and the manual. It should be 99 angstrom all
> > the way. (No test case change is needed.)
> > 2. Fixed an allocation bug in the C interface of NAB PBSA, but this
> > doesn't solve the problem of recent Intel Compilers on OSX 10.6.
> > (which is a situation that pbopt values were contaminated.)
> > Of should we wait for more testing or changes?
> > ...thanks again...dave
>
>
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Thu May 27 2010 - 17:30:03 PDT
