AMBER Archive (2007)

Subject: Re: AMBER: Constant volume simulations

From: David A. Case (case_at_scripps.edu)
Date: Mon Apr 09 2007 - 15:24:09 CDT

On Mon, Apr 09, 2007, Christopher Gaughan wrote:
>
> I am running simulations in Amber 8 using N V T ensemble. However, when I
> track the volume during the MD runs I notice that it keeps increasing
> throughout the simulation.

We need more information. You are obviously not doing a constant volume
simulation. But all you have said so far is what you *intended* to do, not
what you actually did (i.e. not your input). Be sure to check the value of
ntp.

.....dac

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