[gmx-users] Diffusion coefficients ( Exp X Simul )

[David van der Spoel]

Eudes Fileti wrote:
> Hello, someone could suggest me references 
> which discusses the difficulty of obtaining 
> values for diffusion coefficients in agreement 
> to the experimental values? For water that 
> is well known, but I do not know of any 
> reference that discusses this topic

You mean that models do not reproduce D?
You could have a look at JCP 119 pp. 7308-7317 (2003) and references 
therein. There is quite a lot of literature.

> Thanks
> eef
> _______________________________________
> Eudes Eterno Fileti
> Centro de Ciências Naturais e Humanas
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> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
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