Re: [AMBER] multinode NPT runs on GPU

From: Sourav Purohit <sour000.gmail.com>
Date: Fri, 9 May 2014 19:13:59 +0530

The pressure values are all negative. Thats why I had a doubt.


On Fri, May 9, 2014 at 7:04 PM, Jason Swails <jason.swails.gmail.com> wrote:

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> 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 - 07:00:04 PDT