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lammps/src/MOLECULE/pair_lj_cut_tip4p_cut.h
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pair_lj_cut_tip4p_cut.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/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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