what do you mean by "step"? the time index should continue just fine (but
the MD step isn't really time, and it refers to steps in this run)
On Mon, Nov 28, 2011 at 8:56 AM, Beale, John <John.Beale.stlcop.edu> wrote:
>
> I am trying to run long pmemd jobs on a protein in explicit water. I am
> reaching the maximum time that our cluster will allow for one job, and to
> continue it is necessary for me to restart a second part of the simulation.
> I want to continue from where the simulation stopped. Let's say that my
> simulation had 1,000,000 steps (not the real number). I would like to
> continue at step 1,000,001. But, when I try to restart the system goes back
> to step1 instead of adding on to what was already run. How can I set it up
> so I can just continue. I would also like to add the second-part rst and
> trajectory information onto what was already run. Is there a way to do this?
>
> John
>
>
>
>
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Received on Mon Nov 28 2011 - 06:30:04 PST
