[gmx-users] histidine charges in ffopls.rtp
marius.s.retegan at gmail.com
Wed Nov 14 00:29:01 CET 2007
You where right. The charges in Gromacs are an update version of OPLS/AA.
I've compared them with parameters from Impact and they are the same.
Sorry for the inconvenience.
On Nov 13, 2007 2:09 PM, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> Marius Retegan wrote:
> > Hello
> > 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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