[gmx-users] Re: Velocity Auto-Correlation Function

[David van der Spoel]

Viswanadham Sridhara wrote:
> 
> 
> 
>     Hi Everyone,
> 
> 
> I earlier asked a question, but i dint get an answer, so am re-posting 
> the question.
> 
>     I tried to calculate diffusion coefficient( from velocity auto
>     correlation function) as a function of electric field on a simple
>     water system (216nm^3 volume), consisting of around 6500 water
>     molecules.
>     The diffusion coefficient seems to increase with electric field,
>     though the increase is 10% for 1V/nm compared with no E-field case.
>     Am I doing anything wrong, or what is the predicted shape of
>     Diffusion coefficient Vs Electric field for SPC water model.
I'm not sure that has been done before, either experimentally or by 
simulation. Check literature.

>     Thanks,
>     Vissu
> 
>     -- 
>     Viswanadham Sridhara,
>     Graduate Research Assistant,
>     Old Dominion University, "VIRGINIA".
> 
> 
> 
> 
> -- 
> Viswanadham Sridhara,
> Graduate Research Assistant,
> Old Dominion University, "VIRGINIA".
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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