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lammps/src/USER-FEP/pair_tip4p_long_soft.h
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pair_tip4p_long_soft.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(tip4p/long/soft,PairTIP4PLongSoft)
#else
#ifndef LMP_PAIR_TIP4P_LONG_SOFT_H
#define LMP_PAIR_TIP4P_LONG_SOFT_H
#include "pair_coul_long_soft.h"
namespace LAMMPS_NS {
class PairTIP4PLongSoft : public PairCoulLongSoft {
public:
PairTIP4PLongSoft(class LAMMPS *);
virtual ~PairTIP4PLongSoft();
virtual void compute(int, int);
void settings(int, char **);
void init_style();
double init_one(int, int);
void write_restart_settings(FILE *fp);
void read_restart_settings(FILE *fp);
void *extract(const char *, int &);
virtual double memory_usage();
protected:
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
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 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: Pair style tip4p/long/soft requires atom IDs
There are no atom IDs defined in the system and the TIP4P potential
requires them to find O,H atoms with a water molecule.
E: Pair style tip4p/long/soft requires newton pair on
This is because the computation of constraint forces within a water
molecule adds forces to atoms owned by other processors.
E: Pair style tip4p/long/soft requires atom attribute q
The atom style defined does not have these attributes.
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.
*/
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