Re: [AMBER] Typo or My Confusion

From: Jason Swails <>
Date: Wed, 18 Nov 2015 11:20:49 -0500

On Wed, Nov 18, 2015 at 10:25 AM, Robert Molt <> 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
> 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 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.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Wed Nov 18 2015 - 08:30:03 PST
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