Dear Jason,
Thanks. Wonder if the restart function will come in the next version of
MMPBSA.py / AmberTools? Just curious.
Cheers,
Henry
On Tue, Jun 25, 2013 at 12:47 PM, Jason Swails <jason.swails.gmail.com>wrote:
> On Tue, Jun 25, 2013 at 1:34 PM, <psu4.uic.edu> wrote:
>
> > Dear Amber 12,
> >
> > Since entropy calculation using larger number of frames, e.g. 100
> > frames, would exceed the run time limit on clusters, may we know if
> there
> > is any way that we can re-start the entropy calculation from where it
> > stops?
> >
> >
> > For example, 100 frames entropy calculation will cost 48 hours using
> > maximum 48 CPUs. However, the run time limit on the cluster is 24 hours.
> > So we wonder if we can restart the calculation from the 51st frames
> using
> > the the second 24 hours. Thanks.
> >
>
> MMPBSA.py currently has no restart capabilities.
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Tue Jun 25 2013 - 11:30:02 PDT
