>>For methanol (200ps, dt=0.001): >> frequency to write velocities = 5 >> frequency to write coordinates = 100 XP> Any rationale behind this difference? That might well result in differences XP> of C(t) at short times.
Yes, the difference is dictated by the pure logic. >> $ g_msd >> 2.3 (and it is true) XP> How much of msd(t) did you use? The part of the curve you use to fit XP> to Einstein equation will affect enormously the result! 200 ps of trajectory was used. It is quite enough. XP> Here you use 1001 points to integrate! Which result to 1001*0.005fs=5 ps! XP> Again did you use the same length of the msd(t) to fit via Einstein equation? Sorry, there is no sense in what you say here. _______________________________________________ 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
