Use your last restart file as input coordinates for the next
simulation and set irest=1 and ntx=5 in your namelist input. Check the
manual for full details.
-Dan
On Tue, Sep 19, 2017 at 2:29 PM, Rana Rehan Khalid <rrkhalid.umich.edu> wrote:
> 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
> _______________________________________________
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Tue Sep 19 2017 - 12:00:02 PDT
