[gmx-users] forcefield validation

[David van der Spoel]

Qin Shanshan wrote:
> 
> First, thanks very much for your instruction. If quantum chemical 
> calculation does not have any physical meaning, how should I decide the 
> partial charge for a molecule?
>  
I think Mark referred to Mulliken charges. Check how your favorite FF
does it and follow the recipe.

> Any suggestion will be appreciated, thanks very much in advance.
> 
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se