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reaxc_nonbonded.h
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Mon, Jun 3, 10:43

reaxc_nonbonded.h
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/*----------------------------------------------------------------------
PuReMD - Purdue ReaxFF Molecular Dynamics Program
Copyright (2010) Purdue University
Hasan Metin Aktulga, hmaktulga@lbl.gov
Joseph Fogarty, jcfogart@mail.usf.edu
Sagar Pandit, pandit@usf.edu
Ananth Y Grama, ayg@cs.purdue.edu
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/>.
----------------------------------------------------------------------*/
#ifndef __NONBONDED_H_
#define __NONBONDED_H_
#include "reaxc_types.h"
void vdW_Coulomb_Energy( reax_system*, control_params*, simulation_data*,
storage*, reax_list**, output_controls* );
void Tabulated_vdW_Coulomb_Energy( reax_system*, control_params*,
simulation_data*, storage*,
reax_list**, output_controls* );
void Compute_Polarization_Energy( reax_system*, simulation_data* );
void LR_vdW_Coulomb( reax_system*, storage*, control_params*,
int, int, double, LR_data* );
#endif

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