[gmx-users] Water models and force fields

Lieven Buts lieven at ultr.vub.ac.be
Mon Jul 8 11:02:05 CEST 2002

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?

Lieven Buts
Vrije Universiteit Brussel

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