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fix_nve.h
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Sat, Jul 27, 19:31

fix_nve.h

/* ----------------------------------------------------------------------
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 FIX_NVE_H
#define FIX_NVE_H
#include "fix.h"
class FixNVE : public Fix {
public:
FixNVE(int, char **);
~FixNVE() {}
int setmask();
void init();
void initial_integrate();
void final_integrate();
void initial_integrate_respa(int, int);
void final_integrate_respa(int);
private:
double dtv,dtf;
double *step_respa;
int mass_require;
};
#endif

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