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dihedral_charmmfsw.h
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Sun, Jul 21, 08:01
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rLAMMPS lammps
dihedral_charmmfsw.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
(
charmmfsw
,
DihedralCharmmfsw
)
#else
#ifndef LMP_DIHEDRAL_CHARMMFSW_H
#define LMP_DIHEDRAL_CHARMMFSW_H
#include <stdio.h>
#include "dihedral.h"
namespace
LAMMPS_NS
{
class
DihedralCharmmfsw
:
public
Dihedral
{
public:
DihedralCharmmfsw
(
class
LAMMPS
*
);
virtual
~
DihedralCharmmfsw
();
virtual
void
compute
(
int
,
int
);
virtual
void
coeff
(
int
,
char
**
);
virtual
void
init_style
();
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_data
(
FILE
*
);
protected:
int
implicit
,
weightflag
,
dihedflag
;
double
cut_lj_inner14
,
cut_lj14
,
cut_coul14
;
double
evdwl14_12
,
evdwl14_6
,
cut_coulinv14
;
double
cut_lj_inner3inv
,
cut_lj_inner6inv
,
cut_lj3inv
,
cut_lj6inv
;
double
*
k
,
*
weight
,
*
cos_shift
,
*
sin_shift
;
int
*
multiplicity
,
*
shift
;
double
**
lj14_1
,
**
lj14_2
,
**
lj14_3
,
**
lj14_4
;
virtual
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.
E: Incorrect multiplicity arg for dihedral coefficients
Self-explanatory. Check the input script or data file.
E: Incorrect weight arg for dihedral coefficients
Self-explanatory. Check the input script or data file.
E: Dihedral charmmfsw is incompatible with Pair style
Dihedral style charmmfsw must be used with a pair style charmm
in order for the 1-4 epsilon/sigma parameters to be defined.
*/
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