[lammps-users] [Help] optimize supercell

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1

Hi,

Is their any command to optimize box length (with PBC along three directions)? That is to say, the box length can be changed during optimization.

As far as I know, NPH or NPT command can do this, but it is bother to obtain equilibrium state. What I needed is to use command like minimize conveniently.

Thanks!

2

The latest patches have already incorporated a
new command ‘fix box/relax’. You can try it.
http://lammps.sandia.gov/doc/fix_box_relax.html

L. Wan

2009/4/1 Jervis Chu <nxchu@…1193…>