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 - 05:30:02 PST
