This package implements 3 commands which can be used in a LAMMPS input script: pair_style lj/coul, pair_style buck/coul, and kspace_style ewald/n.

The "kspace_style ewald/n" command is similar to standard Ewald for charges, but also enables the Lennard-Jones interaction, or any 1/r^N interaction to be of infinite extent, instead of being cutoff. LAMMPS pair potentials for long-range Coulombic interactions, such as lj/cut/coul/long can be used with ewald/n. The two new pair_style commands provide the modifications for the short-range LJ and Buckingham interactions that can also be used with ewald/n.

Two other advantages of kspace_style ewald/n are that

a) it can be used with non-orthogonal (triclinic symmetry) simulation boxes

b) it can include long-range summations not just for Coulombic interactions (1/r), but also for dispersion interactions (1/r^6) and dipole interactions (1/r^3).

Neither of these options is currently possible for other kspace styles such as PPPM and ewald.

See the doc pages for these commands for details.

The person who created these files is Pieter in' t Veld while at Sandia. He is now at BASF (pieter.intveld at basf.com). Contact him directly if you have questions.