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dihedral_helix.h
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Wed, Nov 13, 13:36
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rLAMMPS lammps
dihedral_helix.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifdef DIHEDRAL_CLASS
DihedralStyle
(
helix
,
DihedralHelix
)
#else
#ifndef LMP_DIHEDRAL_HELIX_H
#define LMP_DIHEDRAL_HELIX_H
#include "stdio.h"
#include "dihedral.h"
namespace
LAMMPS_NS
{
class
DihedralHelix
:
public
Dihedral
{
public:
DihedralHelix
(
class
LAMMPS
*
);
virtual
~
DihedralHelix
();
virtual
void
compute
(
int
,
int
);
void
coeff
(
int
,
char
**
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
protected:
double
*
aphi
,
*
bphi
,
*
cphi
;
void
allocate
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
E: Incorrect args for dihedral coefficients
Self-explanatory. Check the input script or data file.
*/
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