[gmx-users] Water models and force fields

Anton Feenstra feenstra at chem.vu.nl
Mon Jul 8 11:08:53 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?

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

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
| |----  | De Boelelaan 1083 - 1081 HV Amsterdam - The Netherlands   |
| |----  | Tel: +31 20 44 47608 - Fax: +31 20 44 47610               |
| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
|  /  \  |-----------------------------------------------------------|
| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
|  \__/  | Nijenborgh 4 - 9747 AG Groningen - The Netherlands        |
|   __   | Tel +31 50 363 4327 - Fax +31 50 363 4800                 |
|  /  \  | K.A.Feenstra at chem.rug.nl - http://md.chem.rug.nl/~anton   |
| (    ) |-----------------------------------------------------------|
|  \__/  | "We All Get the Flu, We All Get Aids" (LIVE)              |
|________|___________________________________________________________|



More information about the gromacs.org_gmx-users mailing list