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pair_lj_charmm_coul_charmm.h
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Wed, Sep 4, 09:43
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rLAMMPS lammps
pair_lj_charmm_coul_charmm.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 PAIR_CLASS
PairStyle
(
lj
/
charmm
/
coul
/
charmm
,
PairLJCharmmCoulCharmm
)
#else
#ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_H
#define LMP_PAIR_LJ_CHARMM_COUL_CHARMM_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairLJCharmmCoulCharmm
:
public
Pair
{
public:
PairLJCharmmCoulCharmm
(
class
LAMMPS
*
);
virtual
~
PairLJCharmmCoulCharmm
();
virtual
void
compute
(
int
,
int
);
virtual
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
virtual
void
init_style
();
virtual
double
init_one
(
int
,
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_restart_settings
(
FILE
*
);
void
read_restart_settings
(
FILE
*
);
void
write_data
(
FILE
*
);
void
write_data_all
(
FILE
*
);
virtual
double
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
virtual
void
*
extract
(
const
char
*
,
int
&
);
protected:
int
implicit
;
double
cut_lj_inner
,
cut_lj
,
cut_coul_inner
,
cut_coul
;
double
cut_lj_innersq
,
cut_ljsq
,
cut_coul_innersq
,
cut_coulsq
,
cut_bothsq
;
double
denom_lj
,
denom_coul
;
double
**
epsilon
,
**
sigma
,
**
eps14
,
**
sigma14
;
double
**
lj1
,
**
lj2
,
**
lj3
,
**
lj4
;
double
**
lj14_1
,
**
lj14_2
,
**
lj14_3
,
**
lj14_4
;
virtual
void
allocate
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style lj/charmm/coul/charmm requires atom attribute q
The atom style defined does not have these attributes.
E: Pair inner cutoff >= Pair outer cutoff
The specified cutoffs for the pair style are inconsistent.
*/
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