[gmx-users] Water models and force fields
spoel at xray.bmc.uu.se
Mon Jul 8 12:52:31 CEST 2002
On Mon, 2002-07-08 at 11:13, Mehmet Suezen wrote:
> 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?
This is a difficult topic, only testing can give you the answer. We have
done some tests for peptides in different water models (J. Biomol. NMR
8, (1996) 229-238) and for pure water in different models (JCP 108
(1998) 10220-10230). There are some other published comparisons too In
general TIP3P should be avoided, TIP4P and SPC are decent, whereas SPC/E
and TIP5P are only suitable for highly polar systems such pure water or
maybe salt solutions.
I'm currently running the OPLSAA force field with SPC.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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