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lammps/src/MOLECULE/pair_lj_charmm_coul_charmm.h
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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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