On Tue, 2014-02-11 at 09:45 -0800, Ray Luo, Ph.D. wrote:
> Okay, I'm looking into this. So far I've only tested sander/pbsa/nab ...
> will test mmpbsa.py and mpi version next ...
OK, I figured out what was wrong, and it had nothing to do with your
additions. PBSA and sander share several header files, and one of them
(md.h) was recently changed in the sander source directory but not in
the pbsa (or sqm) directories. Making this update fixes the problems I
was seeing.
All MMPBSA.py tests are now passing for me again.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Feb 11 2014 - 12:30:02 PST
