[gmx-users] Water models and force fields

Mehmet Suezen suzen at theochem.tu-muenchen.de
Mon Jul 8 11:13:09 CEST 2002

Lieven Buts wrote:
> Anton Feenstra wrote:
> > Lieven Buts wrote:
> > >   Does this have any implications for the choice of water model
> > > in GROMACS?
> >
> > Indeed. The forcefields available in Gromacs (i.e. gmx* & G43*)
> > were designed for and with SPC or SPC/E. These two water models
> > are to a large extent interchangable where SPC is slightly more
> > accurate in a dynamical sense, and SPC/E in a thermodynamical
> > sense (i.e. on averages etc.).
> And what about the newly introduced OPLS-AA, which was developed by
> the Jorgensen group, which also developed the TIP water models?

As far as I know there is a quite nice paper from 
Guillot and Guissani about "How to build a better pair potential for
J.Chem.Phys. 114(15)6720 and references there in might be additional
for those interested.



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