Thank you Jason.
On Mon, Feb 24, 2014 at 8:07 PM, Jason Swails <jason.swails.gmail.com>wrote:
> On Mon, 2014-02-24 at 15:31 +0700, setyanto md wrote:
> > Dear Amber User and developer,
> >
> > I have 2 question:
> >
> > first:
> > I just read in AMBER 12 Manual, in page 248, sub 7.7.7 Considerations for
> > Maximizing GPU Performance, point 4.
> > It is said :
> > 4. Avoid using the NTP ensemble (NTB=2) when it is not required.
> > Performance will generally be NVE~NVT>NPT.
> >
> > I just to make sure that to term "avoid" doesn't mean prohibited. So I
> can
> > still make simulation with NPT ensemble. It right ?
>
> Correct, it is not prohibited. In fact, the upcoming Amber 14 release
> will feature a Monte Carlo barostat that has performance close to that
> of NVT and NVE _and_ samples rigorously from the isobaric-isothermal
> ensemble.
>
> > second:
> > My Lab will buy GTX 660 Ti, with 1344 cuda core. Does the GPU accelerated
> > MD in AMBER support this hardware ?
>
> It will run, if that's what you're asking. It hasn't been explicitly
> tested as far as I know, but it should work in principle.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
>
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Received on Mon Feb 24 2014 - 23:30:03 PST
