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

[David van der Spoel]

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 <spoel at xray.bmc.uu.se
>     <mailto: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
>     <mailto:gmx-users at gromacs.org>>
>     Message-ID: <49ADA3F0.4090801 at xray.bmc.uu.se
>     <mailto: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
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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 <mailto:spoel at xray.bmc.uu.se>  
>      spoel at gromacs.org <mailto:spoel at gromacs.org>   http://folding.bmc.uu.se
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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