[gmx-developers] OPLS-AA validation

[Shirts, Michael (mrs5pt)]

Random tidbit-  About a year ago, I validated the Gromacs OPLS-AA
implementation versus OPLS-AA 2005 from Schrodinger, both in Macromodoel and
Prime. Currently, this is the closest thing to versioning in OPLS-AA, since
Jorgensen has generally avoided version numbers.

There were a number of small differences in torsions and angles that were
identified, which had mostly to do with atom typing, plus a few rounding
errors.   I'm wondering if it would be appropriate to use these changes as
the default OPLS-AA implementation?  I've got a lot of different data on the
exact differences, but I'll wait to post all of it until I see if people are
actually interested!

Best,
~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821