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Re: [lammps-users] compute rigid pressure
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Re: [lammps-users] compute rigid pressure


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 10 Dec 2014 08:21:37 -0500

On Wed, Dec 10, 2014 at 8:09 AM, 周永祥 <yxzhou1991@...33....34...> wrote:
> Hi all:
>
> When I read your codes about computing rigid pressure, I found some problem
> . FIrst, You compute the constrained force , then compute virial term by
> equation : pxx = 0.5 * f.x * r.x,  f.x means the constrained force in x
> direction, r.x means the unwrapped coordinate. But I think r.x should be the
> distance from partices to masscenter of the rigid. Then the computed
> pressure are almost zero because postive and negative are almost equal.

are you aware of the fact that what is computed in the fix is not the
full virial, but a correction to the unconstrained virial?

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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.