lammps

History

sjplimp fa76884b09 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12897 f3b2605a-c512-4ea7-a41b-209d697bcdaa		2015-01-08 18:16:47 +00:00
..
Install.sh	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11708 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2014-04-04 20:02:34 +00:00
README	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12897 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2015-01-08 18:16:47 +00:00
fix_qmmm.cpp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12814 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2014-12-02 02:15:39 +00:00
fix_qmmm.h	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11708 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2014-04-04 20:02:34 +00:00

README

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.

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Version: 2014-04-05