I just want to shrink the volume of my simulation box. There are 100 polymer molecules been built in the box, but the they were
coarsely arranged in a large box. So I want to Keep x and y dimension constant and decrease the z size to get the condensed polymer
phase in real density.
To reach the above goal, may I use the displace_box command? like the following script?
displace_box upperlayer z final lo hi units box
I checked lammps document, but still have some questions.
Does the box dispalce at the beginning of simulation or gradually during the simulation?
Does this command do time-integration?
Actually, you can try fix_deform: http://lammps.sandia.gov/doc/fix_deform.html
Actually, you can try fix_deform:
or just run in "npt" ensemble with the aniso option
and the target pressure for x and y set to NULL.