57 lines
2.3 KiB
Plaintext
57 lines
2.3 KiB
Plaintext
This package contains a implementation for LAMMPS of the ReaxFF force
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field. ReaxFF uses distance-dependent bond-order functions to
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represent the contributions of chemical bonding to the potential
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energy. It was originally developed by Adri van Duin and the Goddard
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group at CalTech.
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For technical details about this implementation of ReaxFF, see
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this paper:
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Parallel and Scalable Reactive Molecular Dynamics: Numerical Methods
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and Algorithmic Techniques, H. M. Aktulga, J. C. Fogarty,
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S. A. Pandit, A. Y. Grama, Parallel Computing, in press (2011).
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See the doc page for the pair_style reaxff command for details
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of how to use it in LAMMPS.
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The person who created this package is Hasan Metin Aktulga (hmaktulga
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at lbl.gov), while at Purdue University. Contact him directly, or
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Aidan Thompson at Sandia (athomps at sandia.gov), if you have
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questions.
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--------------------------------------
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Thanks to Steve Plimpton and Aidan Thompson for their input on the
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LAMMPS architecture and for their help in understanding and
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customizing some of the required LAMMPS interfaces.
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Note that files in the package with names starting with "reaxc" are
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from PuReMD, the Purdue ReaxFF Molecular Dynamics Program. Its
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copyright info and authorship info are listed below.
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The reaxc files in this directory have the following header:
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PuReMD - Purdue ReaxFF Molecular Dynamics Program
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Copyright (2010) Purdue University
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Hasan Metin Aktulga, hmaktulga@lbl.gov
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Joseph Fogarty, jcfogart@mail.usf.edu
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Sagar Pandit, pandit@usf.edu
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Ananth Y Grama, ayg@cs.purdue.edu
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Please cite the related publication:
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H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
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"Parallel Reactive Molecular Dynamics: Numerical Methods and
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Algorithmic Techniques", Parallel Computing, in press.
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This program is free software; you can redistribute it and/or
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modify it under the terms of the GNU General Public License as
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published by the Free Software Foundation; either version 2 of
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the License, or (at your option) any later version.
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This program is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
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See the GNU General Public License for more details:
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<http://www.gnu.org/licenses/>.
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