[gmx-users] Green-Cubo relation

David van der Spoel spoel at xray.bmc.uu.se
Sun Jun 1 11:28:43 CEST 2008

Vitaly Chaban wrote:
> Dear users,
> With gromacs utilities, how to calculate diffusion coefficient from velocity
> autocorrelation function (g_velacc) through the Green-Cubo relation?
How about integrating the ACF with g_analyze? But do check convergence 
of the ACF thoroughly...

By the way I thik it is Green-Kubo
> Thanks,
> Vitaly
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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

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