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fix_wall_lj93.h
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Created
Wed, Oct 16, 15:57
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1 KB
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text/x-c
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Fri, Oct 18, 15:57 (2 d)
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blob
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rLAMMPS lammps
fix_wall_lj93.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_LJ93_H
#define FIX_WALL_LJ93_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixWallLJ93
:
public
Fix
{
public:
FixWallLJ93
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixWallLJ93
()
{}
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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