Hello everyone,
We recently found and corrected an error in MMPBSA.py. The error affected
PB calculations when inp was set to 2, which is the model that treats the
nonpolar solvation term as a sum of a favorable (EDISPER) and unfavorable
(ENPOLAR) term (rather than a simple unfavorable term proportional to the
surface area).
The favorable term was always set to zero and never included when run with
the NAB program mmpbsa_py_energy. This has been corrected in NAB by
bugfix.27 (thanks to Neil Henriksen for reporting it). To apply this bug
fix, please re-run the configure script and build Amber in serial.
This error does not affect GB, RISM, NMODE, quasi-harmonic calculations, or
PB calculations run with sander or inp=1.
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Oct 22 2012 - 09:00:03 PDT
