Re: [AMBER] Typo or My Confusion

From: David A Case <>
Date: Wed, 18 Nov 2015 09:11:31 -0500

On Tue, Nov 17, 2015, Robert Molt wrote:

> , an estimate of the maximum system size is given for GPU types. For the
> conditions for explicit solvent, it lists NTB=1 (which is constant
> volume) and NTP=1 (which is constant pressure) and NTT=3 (which is the
> canonical ensemble). I do not know of a PVT ensemble, so either I am
> very confused on thermodynamics or there is a typo?

I don't see the problem, but maybe it could be worded more clearly. What in
the above description makes you think we are talking about a "PVT" ensemble,
which I agree does not make sense?

For historical reasons that we are reluctant to change, in Amber constant
volume is given by ntb=1, ntp=0; to move to constant pressure, you have to
change two variables, going to ntb=2, ntp=1. Other combinations are not
allowed. The ntt variable is used to distinguish between constant energy and
constant temperature simulations.

....hope this helps....dac

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Received on Wed Nov 18 2015 - 06:30:03 PST
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