On Fri, 2014-05-09 at 18:20 +0530, Sourav Purohit wrote:
> Is it fine to run a multinode NPT run on GPU (amber12)??
Define "fine". Will it run? It should. Will it give you correct
answers? It should.
> If not what are
> the problems that one may face??
It might be slow. Note that the newly implemented Monte Carlo barostat
(Amber 14 only) is a bit more efficient than the Berendsen barostat for
GPU simulations (the MC barostat is described in the Amber manual).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri May 09 2014 - 07:00:03 PDT
