Dear all While calculating the diffusion constant using Green-Kubo equation using the command : g_velacc -acflen 1001 -nonormalize -mol -n index.ndx -s run.tpr followed by g_analyze -f vac.xvg -integrate we get three values as average, standard deviation and SD sqrt(n-1).
Kindly tell me which of the value am i supposed to take for the calculation of diffusion constant. Is it the sqrt(n-1) values ?? Thanks SSB -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
