[gmx-users] water(spc?) and pme !
spoel at xray.bmc.uu.se
Wed Aug 7 10:39:01 CEST 2002
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
Wilfred doesn't like PME apparently, but reparameterizing SPC for PPPM
should yield the same parameters ofcourse...
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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