[gmx-users] Water models and force fields

[Anton Feenstra]

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?

I'm not sure, but think OPLS uses TIP water.

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
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