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pair_lj_cut_coul_long_tip4p.h
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Fri, Jul 19, 18:26
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rLAMMPS lammps
pair_lj_cut_coul_long_tip4p.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef PAIR_LJ_CUT_COUL_LONG_TIP4P_H
#define PAIR_LJ_CUT_COUL_LONG_TIP4P_H
#include "pair_lj_cut_coul_long.h"
namespace LAMMPS_NS {
class PairLJCutCoulLongTIP4P : public PairLJCutCoulLong {
public:
PairLJCutCoulLongTIP4P(class LAMMPS *);
void compute(int, int);
void settings(int, char **);
void init_style();
void write_restart_settings(FILE *fp);
void read_restart_settings(FILE *fp);
void *extract(char *);
private:
int typeH,typeO; // atom types of TIP4P water H and O atoms
int typeA,typeB; // angle and bond types of TIP4P water
double qdist; // distance from O site to negative charge
double alpha; // geometric constraint parameter for TIP4P
double **tf;
double tvirial[6];
void find_M(int, int &, int &, double *);
};
}
#endif
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