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The files in this directory are a user-contributed package for LAMMPS.
The person who created this package is Hasan Metin Aktulga, haktulga
at cs.purdue.edu, while at Purdue University. Contact him directly,
or Aidan Thompson (Sandia) at athomps at sandia.gov, if you have
questions.
For technical details about this implemention of ReaxFF, see
this paper:
Parallel and Scalable Reactive Molecular Dynamics: Numerical Methods
and Algorithmic Techniques, H. M. Aktulga, J. C. Fogarty,
S. A. Pandit, A. Y. Grama, Parallel Computing, to appear (2011).
--------------------------------------
Note that the files with names starting with "reaxc" in this package
are from PuReMD, the Purdue ReaxFF Molecular Dynamics Program. Its
copyright info and authorship info are listed below.
PACKAGE DESCRIPTION:
Contains a implementation for LAMMPS of the ReaxFF force field.
ReaxFF uses distance-dependent bond-order functions to represent the
contributions of chemical bonding to the potential energy. It was
originally developed by Adri van Duin and the Goddard group at
CalTech.
The USER-REAXC version of ReaxFF (pair_style reax/c), implemented in
C, should give identical or very similar results to pair_style reax,
which is a ReaxFF implementation on top of a Fortran library, a
version of which was originally authored by Adri van Duin.
The reax/c version should be somewhat faster and more scalable,
particularly with respect to the charge equilibration calculation. It
should also be easier to build and use since there are no complicating
issues due to linking to a Fortran library.
OTHERS FILES INCLUDED:
User examples for pair_style reax/c are in examples/reax.
Thanks to Steve Plimpton and Aidan Thompson for their input on the
LAMMPS architecture and for their help in understanding and
customizing some of the required LAMMPS interfaces.
--------------------------------------
The reaxc files in this directory have the following header:
PuReMD - Purdue ReaxFF Molecular Dynamics Program
Copyright (2010) Purdue University
Hasan Metin Aktulga, haktulga@cs.purdue.edu
Joseph Fogarty, jcfogart@mail.usf.edu
Sagar Pandit, pandit@usf.edu
Ananth Y Grama, ayg@cs.purdue.edu
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License as
published by the Free Software Foundation; either version 2 of
the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
See the GNU General Public License for more details:
<http://www.gnu.org/licenses/>.
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