Dear all, I run a 1ns trajectory for a protein in water. by accidence, I find that the minor different in mdp file gives two totally different trajectories. By setting
nstxou=500 nstvou=500; and nstxou=2500 nstvou=2500; There is very large difference between two trajectories (dt=2fs in both cases). I am really confused: nstxou JUST sets the frequency to output the coordinate, why I get different results? Looking forward to your opinion and thanks a lot. Yours Tanping Li _______________________________________________ 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
