Use the restart file from the previous simulation to start your next
simulation. If you are restarting a simulation, you'll have to set the ntx
variable to 5 in the mdin file and the irest variable to 1.
See the Amber manual for details.
HTH,
Jason
On Wed, Aug 17, 2011 at 12:03 PM, Yun Shi <yunshi09.gmail.com> wrote:
> Hi all,
>
> There is a walltime limit on the clusters I am using, which means I cannot
> finish a 10ns or 100ns MD simulation within the time limit.
>
> How could I terminate my MD job gracefully within 24 hours? In other words,
> what should I do to continue from the previous part of simulation?
>
> Any help is appreciated!
>
> Yun Shi
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 17 2011 - 11:00:06 PDT
