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

[K.A. Feenstra]

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 |
| |----  | 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   |
| (    ) |-----------------------------------------------------------|
|  \__/  | "If You See Me Getting High, Knock Me Down"               |
|        | (Red Hot Chili Peppers)                                   |
|________|___________________________________________________________|