[gmx-users] Help on MD performance, GPU has less load than CPU.
mark.j.abraham at gmail.com
Thu Jul 13 19:54:10 CEST 2017
So the state of the art in the whole field is to just blindly copy .mdp
settings from webpages rather than review the literature of related work?
On Thu, Jul 13, 2017 at 7:18 PM Téletchéa Stéphane <
stephane.teletchea at univ-nantes.fr> wrote:
> Le 12/07/2017 à 18:15, Mark Abraham a écrit :
> > Hi,
> > Sure. But who has data that shows that e.g. a free-energy calculation
> > the defaults produces lower quality observables than you get with the
> > defaults?
> > Mark
> As defaults are defaults ... who knows :-) To get number in front of
> these assumptions is hard, and probably nobody wants to do this on a
> large scale ... But I'm too close to holidays to argue on this point by
> Assistant Professor in BioInformatics, UFIP, UMR 6286 CNRS, Team Protein
> Design In Silico
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