From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Apr 27 2012 - 10:54:15 CDT
On Thu, Apr 26, 2012 at 5:22 PM, Xi Cheng <xichengeva_at_gmail.com> 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.
axel.
>
> Thanks,
> Xi
>
>
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
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