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

[Eudes Fileti]

David thanks for the reply, it was that such references
I was looking for. One more little thing. These models
describe poorly only the D of the water or for the other solvents
too? Bests
eef

Message: 6
> Date: Tue, 03 Mar 2009 22:41:04 +0100
> From: David van der Spoel <spoel at xray.bmc.uu.se>
> Subject: Re: [gmx-users] Diffusion coefficients ( Exp X Simul )
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <49ADA3F0.4090801 at xray.bmc.uu.se>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> 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
> > Universidade Federal do ABC
> > Rua Santa Adélia, 166 - Bloco B, Sala 1048
> > 09210-170  Santo André - SP Brasil
> > +55.11.4437-8408
> > skype: eefileti
> > http://cromo.ufabc.edu.br/~fileti/
> >
> >
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> --
> David van der Spoel, Ph.D., Professor of Biology
> Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
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