Eudes Fileti wrote:
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
You have the experimental values there for both simulation and
experiments, for pure compounds and mixtures. Water is off more than the
other molecules IIRC.
eef
Message: 6
Date: Tue, 03 Mar 2009 22:41:04 +0100
From: David van der Spoel <[email protected]
<mailto:[email protected]>>
Subject: Re: [gmx-users] Diffusion coefficients ( Exp X Simul )
To: Discussion list for GROMACS users <[email protected]
<mailto:[email protected]>>
Message-ID: <[email protected]
<mailto:[email protected]>>
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
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> 09210-170 Santo André - SP Brasil
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> 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.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
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