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fix_nve.h
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Created
Wed, Sep 25, 17:11
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1 KB
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text/x-c
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Fri, Sep 27, 17:11 (2 d)
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blob
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21108837
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rLAMMPS lammps
fix_nve.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_NVE_H
#define FIX_NVE_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixNVE
:
public
Fix
{
public:
FixNVE
(
class
LAMMPS
*
,
int
,
char
**
);
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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