I mean after exchange all replicas should pass equal time path. If you store
results for each replica making it waiting for others, you can accomplish
the exchange after the moment last replica achieved N steps. Then we can
repeat iteration.
2011/8/23 Adrian Roitberg <roitberg.qtp.ufl.edu>
> Hi
> I am not sure at all what you mean by "serial (step-by-step)"
>
> In any case, unless something strange happens, pmemd will be released in
> amber12 (april 2012??) with native remd capabilities. The GPU version
> might also be released then if we can get it working efficiently.
>
>
> On 8/23/11 3:24 PM, Dmitry Mukha wrote:
> > serial (step-by-step)
>
> --
> Dr. Adrian E. Roitberg
> Professor
> Quantum Theory Project, Department of Chemistry
> University of Florida
> roitberg.ufl.edu
>
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>
--
Sincerely,
Dmitry Mukha
Institute of Bioorganic Chemistry, NAS, Minsk, Belarus
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Received on Tue Aug 23 2011 - 13:00:05 PDT
