--- On Thu, 29/3/12, Krzysztof Kuczera <[email protected]> wrote: > You probably need to save velocities > at least every 10 fs; > look at your plot on a fine enough time scale - say > 0-1 ps range > probably running in NVE ensemble would help as well
Thanks for your suggestion. I was already saving velocities every 10 fs. I tried with a NVE ensemble, but the behaviour is the same. I have uploaded a sample velocity ACF here: http://djelibeibi.unex.es/files/vac_NVE.xvg That's the autocorrelation file for CN atoms in acetonitrile. I have also uploaded the corresponding mdp file: http://djelibeibi.unex.es/files/dinamica_NVE.mdp I still don't know how to properly analyze this, I would say that I want the amplitude to drop to almost zero, and that would mean a relaxation time of ~5-6 ps. But is this the correct/expected behaviour? Thank you, Ignacio -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
