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fix_wall_lj126.h
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Created
Sat, Aug 10, 13:15
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1 KB
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text/x-c
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Mon, Aug 12, 13:15 (2 d)
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rLAMMPS lammps
fix_wall_lj126.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 FIX_WALL_LJ126_H
#define FIX_WALL_LJ126_H
#include "fix.h"
namespace LAMMPS_NS {
class FixWallLJ126 : public Fix {
public:
FixWallLJ126(class LAMMPS *, int, char **);
int setmask();
void init();
void setup();
void min_setup();
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double thermo(int);
private:
int dim,side,thermo_flag,eflag_enable;
double coord,epsilon,sigma,cutoff;
double coeff1,coeff2,coeff3,coeff4,offset;
double etotal;
int nlevels_respa;
};
#endif
}
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