[gmx-users] Diffusion coefficient

[David van der Spoel]

On Sat, 2005-03-19 at 21:21 -0600, Dinesh Pinisetty wrote:
> 
> 
> 
> Hello everybody,
>       I have few questions about the diffusion coefficient.I have run a
> simulation of a bilayer with mixture of 'A' and 'water' on either side of
> the bilayer.Now how to find diffusion coefficient(D) of
> 1)'A'or'water' in the bilayer.
> 2)Am I right in saying that g_msd gives the D value of the all 'A'
> molecules i.e. an average over bulk water phase and bilayer phase in 3-D.
yes.

>   Any suggestions would be greatly appreciated.
> Thanking you,
> Yours sincerely,
> Dinesh.
> 
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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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-- 
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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