JE1314/LAMMPS_builder

This software is suitable as a starting point for performing confined nonequilibrium molecular dynamics (NEMD) simulations of organic friction modifier (OFM) films adsorbed to iron surfaces, separated by a layer of n-alkane molecules.

This software generates a LAMMPS datafile and basic input file containing:*

• Two a-Fe or a-Fe2O3 slabs with/without random nanoscale roughness
• Two OFM monolayers above/below bottom/top slabs
• A central region of n-alkanes

*Note that any of these components can be excluded using the appropriate flags