LAMMPS home LAMMPS script explanations (example input scripts available in install directory) Creation of initial geometry files (Avogadro) Generation of geometry for LAMMPS script generate supercell from basic .cif crystal file using supercell software supercell documentation run input example:

Arnaud Allera's computational workflow tips: 6 steps for a computational experiment workflow 6 tips for a better LAMMPS workflow (source) Benjamin J. Lynch's Introduction to NWChem IT4Innovations Useful commands: Currently running tasks:

NWChem home NWChem script examples NWChem getting started Geometry creation for NWChem script exporting as .xyz file and using the same input structure in NWChem script .xyz file stores only atom positions .xyz file has basically no limit on system size