Hi Jason,
Would this cutoff also appropriate for membrane simulations?
Thanks,
-Patrick
On Thu, Jun 4, 2015 at 8:15 AM, Jason Swails <jason.swails.gmail.com> wrote:
> On Thu, Jun 4, 2015 at 8:04 AM, Gerald Monard <
> Gerald.Monard.univ-lorraine.fr> wrote:
>
> > Hi,
> >
> > I've checked my numbers, with a GTX780, on a system of 261k atoms
> > (similar size as yours), I have 9ns/day. Given that a GTX760 has twice
> > less number of cores than a GTX780, your numbers are not fast, but they
> > are not slow either.
> >
>
> Not only does the GTX 760 have half the CUDA cores as the GTX 780, but the
> cards that I've seen have lower memory bandwidth as well. So 3 ns/day is
> not surprising.
>
> One thing you can try to speed up your simulation is to use a 8 A cutoff
> instead of 10. As long as you're using PME (which you are), the cutoff
> will have no effect on the electrostatic interactions, and the van der
> Waals interactions at those distances are negligible (and corrected by the
> long-range correction quite well for typical systems).
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Received on Thu Jun 04 2015 - 06:00:03 PDT
