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fix_nvt.h
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Sat, Jul 27, 19:43
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Mon, Jul 29, 19:43 (2 d)
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rLAMMPS lammps
fix_nvt.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 FIX_NVT_H
#define FIX_NVT_H
#include "fix.h"
class Temperature;
class FixNVT : public Fix {
public:
FixNVT(int, char **);
~FixNVT() {}
int setmask();
void init();
void setup();
void initial_integrate();
void final_integrate();
void initial_integrate_respa(int,int);
void final_integrate_respa(int);
void write_restart(FILE *);
void restart(char *);
int modify_param(int, char **);
void reset_target(double);
int thermo_fields(int, int *, char **);
int thermo_compute(double *);
private:
double t_start,t_stop;
double t_current,t_target;
double t_freq,drag,drag_factor;
double f_eta,eta_dot,eta,factor;
double dtv,dtf,dthalf;
Temperature *temperature;
int nlevels_respa;
double *step_respa;
};
#endif
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