Hello:
Everyone, in lammps, the pressure is computed from the virial theorem. Is there any precondition for this theorem, for example: periodic conditon or not ,and so on. Can anyone explain it for me? Thanks!
Chen
|
You can compute pressure in non-PBC. But it requires
a volume which LAMMPS will estimate from a bounding box
around the atoms. For virial -> pressure, read any stat mech
book.
Steve