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lammps/src/USER-FEP/pair_lj_cut_soft.h
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pair_lj_cut_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(lj/cut/soft,PairLJCutSoft)
#else
#ifndef LMP_PAIR_LJ_CUT_SOFT_H
#define LMP_PAIR_LJ_CUT_SOFT_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJCutSoft : public Pair {
public:
PairLJCutSoft(class LAMMPS *);
virtual ~PairLJCutSoft();
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
virtual void init_style();
void init_list(int, class NeighList *);
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
virtual 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 &);
void *extract(const char *, int &);
void compute_inner();
void compute_middle();
void compute_outer(int, int);
protected:
double cut_global;
double **cut;
double **epsilon,**sigma, **lambda;
double nlambda, alphalj;
double **lj1,**lj2,**lj3,**offset;
double *cut_respa;
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 cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
E: Pair lj/cut/soft different lambda values in mix
The value of lambda has to be the same for I J pairs.
*/
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