The files in this directory are a user-contributed package for LAMMPS.

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

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. See the documentation files for these commands for details.

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.

Another advantage of kspace_style ewald/n is that it can be used with non-orthogonal (triclinic symmetry) simulation boxes, either for just long-range Coulombic interactions, or for both Coulombic and 1/r^N LJ or Buckingham, which is not currently possible for other kspace styles such as PPPM and ewald.