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. |