Re: Set up NPT simulation in cubic PBC-box

From: Axel Kohlmeyer (
Date: Fri Apr 27 2012 - 10:54:15 CDT

On Thu, Apr 26, 2012 at 5:22 PM, Xi Cheng <> wrote:
> Hi,
> Is it possible to allow the three orthogonal dimensions of the periodic cell
> to fluctuate
> and keep the ratio of the unit cell in x-y/y-z/z-x plane constant at the
> same time?
> Or is there any other way to run NPT simulation in cubic PBC box?

it should get it, if you keep the default settings, i.e.

useFlexibleCell no
useConstantArea no
useConstantRatio no

at least that is what the documentation indicates.


> Thanks,
> Xi

Dr. Axel Kohlmeyer
College of Science and Technology
Temple University, Philadelphia PA, USA.

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