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

K.A. Feenstra Feenstra at chem.vu.nl
Wed Aug 7 09:12:44 CEST 2002


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)...


-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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