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reaxc_system_props.h
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Tue, Nov 5, 04:50

reaxc_system_props.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 __SYSTEM_PROP_H_
#define __SYSTEM_PROP_H_
#include "reaxc_types.h"
void Temperature_Control( control_params*, simulation_data* );
void Compute_Kinetic_Energy( reax_system*, simulation_data*, MPI_Comm );
void Compute_System_Energy( reax_system*, simulation_data*, MPI_Comm );
void Compute_Total_Mass( reax_system*, simulation_data*, MPI_Comm );
void Compute_Center_of_Mass( reax_system*, simulation_data*,
mpi_datatypes*, MPI_Comm );
void Compute_Pressure( reax_system*, control_params*,
simulation_data*, mpi_datatypes* );
//void Compute_Pressure( reax_system*, simulation_data* );
#endif

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