[AMBER] Restart Simulation

From: Rana Rehan Khalid <rrkhalid.umich.edu>
Date: Tue, 19 Sep 2017 23:29:44 +0500

Hi

I ran the simulation for 25000000 steps for d=2f. Now I know my walltime
limit going to exceed after 40hr because it reach to only 100000 steps. Is
it possible to restart the simulation where it stop due to storage issue or
walltime limit issue. Actually I want to run the simulation for 50ns. Or
guide me what Kind of changes i can made in the input script like md.in
script.

Kind Regards
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 19 2017 - 12:00:02 PDT
Custom Search