[gmx-users] Water models and force fields

[Lieven Buts]

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