This package implements the "fix qmmm" command which can be used in a LAMMPS input script.

This fix enables LAMMPS to be used in a QM/MM simulation, currently only in combination with pw.x code from the Quantum ESPRESSO package.

This package uses an external library in lib/qmmm which must be compiled before making LAMMPS. See the lib/qmmm/README file and the LAMMPS manual for information on building LAMMPS with external libraries. The settings in the Makefile.lammps file in that directory must be correct for LAMMPS to build correctly with this package installed.

The person who created this package is Axel Kohlmeyer at Temple U (akohlmey at gmail.com). Contact him directly if you have questions.

Version: 2014-04-05