On Wed, Nov 18, 2015 at 10:25 AM, Robert Molt <rwmolt07.gmail.com> wrote:
> I am confused. The manual states, on p. 310, that ntb=1 is constant
> volume. On p.307, the ntp command, when it has a value other than ntp=0,
> makes constant pressure. In the performance listing, on
> http://ambermd.org/gpus/ for explicit solvent PME, it says it uses
> NTB=1, NTP=1. This would lead me to believe constant pressure, constant
> volume (and ntt=3 makes constant temperature).
>
It's a typo. pVT is clearly not a real ensemble.
Ross -- look around
http://ambermd.org/gpus/#system_size_limits for what
Robert is talking about. It's not immediately clear to me whether you
meant NpT or NVT.
That said, treat these as basic ball-park estimates and you'll be fine.
NVT can squeeze a few more atoms into memory, but unless you're operating
near that limit (i.e., with millions of atoms), you don't have to worry
about this distinction.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Nov 18 2015 - 08:30:03 PST
