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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.


Rajesh

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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