> I've got a discrepancy calculating the diffusion coefficient via > Green-Kubo equation and via Einstein equation.
> $ g_velacc -nonormalize -acflen 1001 > $ g_analyze -f vac.xvg -integrate > Do I miss any important keyword here? It seems the result of integration is > not > correct in this case. For the VACF of the molecules: $ g_velacc -nonormalize -acflen 1001 -mol -n index.ndx (index.ndx contains the number of molecules for the calculation) $ g_analyze -f vac.xvg -integrate The result should be finally divided by 3. -- Vitaly V. Chaban School of Chemistry University of Kharkiv Svobody sq.,4 Kharkiv 61077, Ukraine _______________________________________________ gmx-users mailing list [email protected] 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
