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 - 13:30:06 PDT
