Monday, March 3, 2014

Replaying a Lammps Trajectory

EDIT: Turns out I just didn't google the correct words, LAMMPS does have one. It's the command rerun. Oops.

LAMMPS, the molecular dynamics engine, doesn't have a replay function allowing one to go back and calculate properties on a trajectory, especially forces and energies. This came up in my work and I got started on writing some new LAMMPS code to accomplish this. I wanted to be able to calculate forces with a different potential on a trajectory. Anyway, I realized you can accomplish this just by using the LAMMPS looping variables. No new code necessary. It can be done by using the read_dump command to load particular trajectory frame. A sample input script is below