[lammps-users] [Help] optimize supercell


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.


The latest patches have already incorporated a
new command ‘fix box/relax’. You can try it.

L. Wan

2009/4/1 Jervis Chu <[email protected]…1193…>