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Re: [lammps-users] Shear Deformation using Fix Deform Command
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Re: [lammps-users] Shear Deformation using Fix Deform Command


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 1 Sep 2017 09:46:17 -0400



On Fri, Sep 1, 2017 at 1:43 AM, MASATO KOIZUMI <mkoizumi@...5997...9...> wrote:
Dear LAMMPS Users,

Hello. I have modeled a triclinic simulation box and I would like to apply a shear stress to the box subject to NVT ensemble. I was curious if there is a way to use the fix deform command rather than using the fix npt and setting the barostat parameters to only applied shear.

In my LAMMPS input script, I used the following fix commands:

fix   1 all langevin 1.0 1.0 2.0 12345
fix   2 all nve
fix 3 all deform 1 xy variable v_displace v_rate remap v

I was curious if only these three fix command will perform the shear deformation that I want under NVT condition.

​the best way to find out is to apply the scientific method, set up a simple test system and ​observe.
as i just wrote in another email asking a similar style of question, this is not the oracle of delphi nor an advise-o-mat that will absolve you from doing the due diligence yourself.

​axel.​

 

I am using triclinic simulation box since the box will be sheared. Therefore, I cannot use "volume x volume y" command in my fix deform command. However, I was curious if fix nve will resolve this issue. Thank you.

Sincerely,

Masato Koizumi

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.