[gmx-users] water(spc?) and pme !

[David]

On Wed, 2002-08-07 at 09:12, K.A. Feenstra wrote:
> Marc Baaden wrote:
> > 
> > Hi,
> > 
> > I was wondering whether anybody has ever re-parametrized water
> > (eg SPC .. ?) for use with PME ? or does one expect that the
> > potentials derived from cut-off parametrization are equally
> > valid for PME runs ?
> > 
> > Ideally I would be looking for params with PME + Nose-Hoover ..
> > 
> > .. any comments/criticism/experiences wellcome,
> 
> In general the parameters are most critical for the short-range
> cut-off, and for the in/exclusion of long-range Van der Waals
> interactions. The details of the treatment of long range
> Coulomb are of less importance, although I am sure that there
> will be at least *some* effects.
> 
> There are plenty of other people, though, that should be able
> to tell you *much* more about this (e.g. people from the Van
> Gunsteren group)...
Paul van Maaren has recently reparameterized SPC for PME, we are writing
up a manuscript, and once that's submitted I'll put it in the GROMACS
CVS.

Wilfred doesn't like PME apparently, but reparameterizing SPC for PPPM
should yield the same parameters ofcourse...
-- 
Groeten, David.
________________________________________________________________________
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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