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pair_lj_cut_tip4p_cut.h
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Sat, Sep 7, 09:26
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rLAMMPS lammps
pair_lj_cut_tip4p_cut.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.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle
(
lj
/
cut
/
tip4p
/
cut
,
PairLJCutTIP4PCut
)
#else
#ifndef LMP_PAIR_LJ_CUT_TIP4P_CUT_H
#define LMP_PAIR_LJ_CUT_TIP4P_CUT_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairLJCutTIP4PCut
:
public
Pair
{
public:
PairLJCutTIP4PCut
(
class
LAMMPS
*
);
virtual
~
PairLJCutTIP4PCut
();
virtual
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
init_style
();
double
init_one
(
int
,
int
);
virtual
void
write_restart_settings
(
FILE
*
);
virtual
void
read_restart_settings
(
FILE
*
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_data
(
FILE
*
);
void
write_data_all
(
FILE
*
);
void
*
extract
(
const
char
*
,
int
&
);
double
memory_usage
();
protected:
double
cut_lj_global
,
cut_coul_global
;
double
cut_coul
,
cut_coulsq
;
double
cut_coulsqplus
;
// extended value for cut_coulsq
double
**
cut_lj
,
**
cut_ljsq
;
double
**
epsilon
,
**
sigma
;
double
**
lj1
,
**
lj2
,
**
lj3
,
**
lj4
,
**
offset
;
int
typeH
,
typeO
;
// atom types of TIP4P water H and O atoms
int
typeA
,
typeB
;
// angle and bond types of TIP4P water
double
alpha
;
// geometric constraint parameter for TIP4P
double
qdist
;
int
nmax
;
// info on off-oxygen charge sites
int
**
hneigh
;
// 0,1 = indices of 2 H associated with O
// 2 = 0 if site loc not yet computed, 1 if yes
double
**
newsite
;
// locations of charge sites
void
allocate
();
void
compute_newsite
(
double
*
,
double
*
,
double
*
,
double
*
);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: TIP4P hydrogen is missing
The TIP4P pairwise computation failed to find the correct H atom
within a water molecule.
E: TIP4P hydrogen has incorrect atom type
The TIP4P pairwise computation found an H atom whose type does not
agree with the specified H type.
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/cut/tip4p/cut requires atom IDs
This is a requirement to use this potential.
E: Pair style lj/cut/tip4p/cut requires newton pair on
See the newton command. This is a restriction to use this
potential.
E: Pair style lj/cut/tip4p/cut requires atom attribute q
The atom style defined does not have this attribute.
E: Must use a bond style with TIP4P potential
TIP4P potentials assume bond lengths in water are constrained
by a fix shake command.
E: Must use an angle style with TIP4P potential
TIP4P potentials assume angles in water are constrained by a fix shake
command.
E: Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut
This is because LAMMPS does not compute the Lennard-Jones interactions
with these particles for efficiency reasons.
*/
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