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dihedral_opls.h
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Thu, Apr 17, 17:09
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Sat, Apr 19, 17:09 (1 d, 23 h)
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rLAMMPS lammps
dihedral_opls.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 DIHEDRAL_OPLS_H
#define DIHEDRAL_OPLS_H
#include "stdio.h"
#include "dihedral.h"
class DihedralOPLS : public Dihedral {
public:
DihedralOPLS() {}
~DihedralOPLS();
void compute(int, int);
void coeff(int, int, char **);
void write_restart(FILE *);
void read_restart(FILE *);
private:
double *k1,*k2,*k3,*k4;
void allocate();
};
#endif
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