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Re: [lammps-users] Rotation of simulation box during NPT equilibrium
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Re: [lammps-users] Rotation of simulation box during NPT equilibrium

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 16 Apr 2018 17:45:18 -0400

On Mon, Apr 16, 2018 at 1:39 PM, Khourshaei Shar, Ali
<akhoursh@...6666...> wrote:
> Dear LAMMPS users,
> Hi,
> During simulation of a ceramic Nanowire system, I observed that my
> simulation box start to rotate with respect to z axis during equilibrium.
> However, it stop as I use " rot yes " in " velocity all create 300 277387 ".
> But I think using this modification will affect my result. Any comment
> please ?

it is *supposed* to have an effect.

however, the important question is:
which of the two setups is the one you desire? the one where the
system rotates, or the one where it doesn't?

and then the secondmost important question is:
what is the temperature, that you are interested in? the one with the
kinetic energy from the rotation included or the one without?

these are decisions, you have to make, and then what you have to do in
your input follows logically from that.


> Thanks in advance,
> Ali
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.