[gmx-users] histidine charges in ffopls.rtp
Mark.Abraham at anu.edu.au
Tue Nov 13 14:09:37 CET 2007
Marius Retegan wrote:
> I would like to know what charges are in the ffopls.rtp in the case of HISA.
> In the data below, on the 3rd column are the charges from Gromacs and
> on the 4th column are the charges for the same residue from a personal
> communication of opls parameters from prof. Jorgensen.
The primary source for "OPLS/AA" is the paper in which they and the
method by which they were developed was published. GROMACS (should) have
duplicated that information :-) They may well have been revised since
then in some cases, and either there's subsequent literature, or there
needs to be some accompanying discussion in this "personal
communication" from whoever. Parameters are not like commandments from
on high. You need to understand the parameterization process and the
target problems in order to justify their application to your problem.
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