The LAMMPS data format (lmpdat)

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

Note

This is a write-only format.

Write Options

-q <water-model>

Set atomic charges for water.

There are two options: SPC (default) or SPCE

-d <length>

Set the length of the boundary box around the molecule.

The default is to make a cube around the molecule adding 50% to the most positive and negative cartesian coordinate.