I think the final answer is no the code is not set up to do this. You
probably would have to write some scripts to take the final energies and
then calculate exchanges, then create new input files. should not be
difficult, but you'll need to do it yourself... maybe someone on the list
has something similar already.
On Tue, Aug 23, 2011 at 4:26 PM, Dmitry Mukha <dvmukha.gmail.com> wrote:
> Yes it is what I mean. For me, I'd like to run REMD on 1 machine, but if it
> was implemented for serial execution, it would be easy to add scalability
> allowing to run, let say, 16 thread handling 32 replicas (some integer
> multiplier of replicas, 2 or more). It would be certainly faster than
> distributed computing may do this task.
>
> 2011/8/23 Carlos Simmerling <carlos.simmerling.gmail.com>
>
> > it's possible he means normal REMD, but run serially. no reason they need
> > to
> > run simultaneously- I think Pande may have done something similar. it's
> > just
> > going to take a very long time in wallclock. also the code is not set up
> > for
> > this at present.
> >
> >
> --
> Sincerely,
> Dmitry Mukha
> Institute of Bioorganic Chemistry, NAS, Minsk, Belarus
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Received on Tue Aug 23 2011 - 14:00:02 PDT
