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


From: MASATO KOIZUMI <mkoizumi@...3709...>
Date: Thu, 31 Aug 2017 22:43:37 -0700

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.

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