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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Received on Thu May 27 2010 - 15:30:03 PDT