[lammps-users] Anyone have a script for MSD in a trajectory

Dear All,

Does anyone have a script for computing the MSD of atoms in a LAMMPS trajectory? I haven’t found any post-processing tools in VMD or Pizza.py for this functionality.

Thanks,
David

David Cohen-Tanugi | Ph.D. Candidate | Jeffrey C. Grossman Group | Massachusetts Institute of Technology | Department of Materials Science & Engineering | 609-902-6850 | [email protected]…212… | http://www.mit.edu/~dctanugi/

You can do this in site in a LAMMPS input script with
the compute msd and fix ave/time commands. The former
computes the MSD, the latter can print it to a file.

Steve