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Re: [lammps-users] fix deform alternate
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Re: [lammps-users] fix deform alternate

From: Rajesh <creativeidleminds@...24...>
Date: Tue, 5 Dec 2017 19:49:09 +0530

Dear Dr King,
After changing the box, I am getting desired density by shrinking the box. But since I am using s p p, box again expands if I equalibrate it. Is there any way to hold the atoms inside the shrunk box while equalibration? 

On Dec 5, 2017 7:45 PM, "Michael King" <michael.king@...5650...> wrote:
Dear lammps users,
Is there any way in lammps to shrink or expand a dimension with
non-periodicity? Since fix deform can not be used on non-periodic
boundaries, I can't use it.

Thank you.


Just do manually what fix deform does for you.

boundary s p p
label loop_shrink
  variable n loop 10
  change_box all x scale 0.5 remap
  next n
jump SELF loop_shrink

Copy in.lj and modify it to test it.
Next time just check related commands and you can figure it out by yourself

Ph.D Candidate
Computational Chemistry
University of Konstanz, Germany

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