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REAXFF

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README
README
 
 
compute_spec_atom.cpp
compute_spec_atom.cpp
 
 
compute_spec_atom.h
compute_spec_atom.h
 
 
fix_qeq_reaxff.cpp
fix_qeq_reaxff.cpp
 
 
fix_qeq_reaxff.h
fix_qeq_reaxff.h
 
 
fix_reaxff.cpp
fix_reaxff.cpp
 
 
fix_reaxff.h
fix_reaxff.h
 
 
fix_reaxff_bonds.cpp
fix_reaxff_bonds.cpp
 
 
fix_reaxff_bonds.h
fix_reaxff_bonds.h
 
 
fix_reaxff_species.cpp
fix_reaxff_species.cpp
 
 
fix_reaxff_species.h
fix_reaxff_species.h
 
 
pair_reaxff.cpp
pair_reaxff.cpp
 
 
pair_reaxff.h
pair_reaxff.h
 
 
reaxff_allocate.cpp
reaxff_allocate.cpp
 
 
reaxff_api.h
reaxff_api.h
 
 
reaxff_bond_orders.cpp
reaxff_bond_orders.cpp
 
 
reaxff_bonds.cpp
reaxff_bonds.cpp
 
 
reaxff_control.cpp
reaxff_control.cpp
 
 
reaxff_defs.h
reaxff_defs.h
 
 
reaxff_ffield.cpp
reaxff_ffield.cpp
 
 
reaxff_forces.cpp
reaxff_forces.cpp
 
 
reaxff_hydrogen_bonds.cpp
reaxff_hydrogen_bonds.cpp
 
 
reaxff_init_md.cpp
reaxff_init_md.cpp
 
 
reaxff_inline.h
reaxff_inline.h
 
 
reaxff_list.cpp
reaxff_list.cpp
 
 
reaxff_lookup.cpp
reaxff_lookup.cpp
 
 
reaxff_multi_body.cpp
reaxff_multi_body.cpp
 
 
reaxff_nonbonded.cpp
reaxff_nonbonded.cpp
 
 
reaxff_reset_tools.cpp
reaxff_reset_tools.cpp
 
 
reaxff_tool_box.cpp
reaxff_tool_box.cpp
 
 
reaxff_torsion_angles.cpp
reaxff_torsion_angles.cpp
 
 
reaxff_types.h
reaxff_types.h
 
 
reaxff_valence_angles.cpp
reaxff_valence_angles.cpp
 
 

README

This package 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.

For technical details about this implementation 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, in press (2011).

See the doc page for the pair_style reaxff command for details
of how to use it in LAMMPS.

The person who created this package is Hasan Metin Aktulga (hmaktulga
at lbl.gov), while at Purdue University.  Contact him directly, or
Aidan Thompson at Sandia (athomps at sandia.gov), if you have
questions.

--------------------------------------

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.

Note that files in the package with names starting with "reaxc" are
from PuReMD, the Purdue ReaxFF Molecular Dynamics Program.  Its
copyright info and authorship info are listed below.

The reaxc files in this directory have the following header:

  PuReMD - Purdue ReaxFF Molecular Dynamics Program

  Copyright (2010) Purdue University
  Hasan Metin Aktulga, [email protected]
  Joseph Fogarty, [email protected]
  Sagar Pandit, [email protected]
  Ananth Y Grama, [email protected]

  Please cite the related publication:
  H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
  "Parallel Reactive Molecular Dynamics: Numerical Methods and
  Algorithmic Techniques", Parallel Computing, in press.

  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/>.