[gmx-users] Multiple runs with a single mdp file

Mark Abraham mark.j.abraham at gmail.com
Thu Apr 4 19:34:21 CEST 2013

On Apr 4, 2013 7:30 PM, "Tim Moore" <tcmoore3 at gmail.com> wrote:
> Is there a way to run more than one simulation with a single .mdp file?

No, unless you happen to be able to abuse the simulated annealing protocol.
Shell scripts are among your friends here.


> For
> instance, if I want to do an equilibration run and then the actual
> production run, do I have to make an input file for each run or can this
> done with a single file?
> Thanks.
> --
> Tim Moore
> --
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