[gmx-users] Green-Cubo relation

[David van der Spoel]

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
http://en.wikipedia.org/wiki/Green-Kubo_relations
> 
> Thanks,
> Vitaly
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
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