Hello, I have a 10ns trajectory and also a 5ns trajectory restarted from the 5ns point in the original trajectory. However, the runs diverge almost immediately (as judged by g_dist selecting one Calpha and one water molecule).
The ensemble was NPT with PME electrostatics nstlist = 10 vdwtype = switch rvdw_switch = 0.9 rvdw = 1.0 rlist = 1.1 My commands were: tpbconv -s orig.tpr -f orig.trr -e orig.edr -o restart.tpr -time 5000 mdrun -s restart.tpr -o restart.trr -g output.restart_mdrun 1) Could the problem be caused by unequal save periods for energy vs. velocity or coords? Here is what my original run used: nstxout = 250000 nstvout = 250000 nstfout = 250000 nstenergy = 250 2) Should I have done something special with the NPT ensemble? 3) Is this caused by nstlist not equal to 1? That would be strange since nobody updates every cycle and yet we all want proper restarts. Also my restart was a multiple of nstlist. Thanks for your help. Chris. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
