I've got a discrepancy calculating the diffusion coefficient via Green-Kubo equation and via Einstein equation.
For methanol (200ps, dt=0.001): frequency to write velocities = 5 frequency to write coordinates = 100 $ g_msd 2.3 (and it is true) $ g_velacc -nonormalize -acflen 1001 $ g_analyze -f vac.xvg -integrate 1.3 (and it's almost two times lower...) Do I miss any important keyword here? It seems the result of integration is not correct in this case. Thanks, Vitaly V. Chaban _______________________________________________ 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
