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pair_lj_class2.h
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Mon, Oct 7, 03:42
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Wed, Oct 9, 03:42 (2 d)
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rLAMMPS lammps
pair_lj_class2.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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_CLASS2_H
#define PAIR_LJ_CLASS2_H
#include "pair.h"
class PairLJClass2 : public Pair {
public:
PairLJClass2() {}
~PairLJClass2();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
void single(int, int, int, int, double, double, double, int, One &);
private:
double cut_global;
double **cut;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4,**offset;
void allocate();
};
#endif
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