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lammps/src/MOLECULE/pair_hbond_dreiding_lj.h
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pair_hbond_dreiding_lj.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(hbond/dreiding/lj,PairHbondDreidingLJ)
#else
#ifndef LMP_PAIR_HBOND_DREIDING_LJ_H
#define LMP_PAIR_HBOND_DREIDING_LJ_H
#include "pair.h"
namespace LAMMPS_NS {
class PairHbondDreidingLJ : public Pair {
public:
PairHbondDreidingLJ(class LAMMPS *);
virtual ~PairHbondDreidingLJ();
virtual void compute(int, int);
void settings(int, char **);
virtual void coeff(int, char **);
virtual void init_style();
double init_one(int, int);
virtual double single(int, int, int, int, double, double, double, double &);
protected:
double cut_inner_global,cut_outer_global,cut_angle_global;
int ap_global;
struct Param {
double epsilon,sigma;
double lj1,lj2,lj3,lj4;
double d0,alpha,r0;
double morse1;
double denom_vdw;
double cut_inner,cut_outer,cut_innersq,cut_outersq,cut_angle,offset;
int ap;
};
Param *params; // parameter set for an I-J-K interaction
int nparams; // number of parameters read
int maxparam;
int *donor; // 1 if this type is ever a donor, else 0
int *acceptor; // 1 if this type is ever an acceptor, else 0
int ***type2param; // mapping from D,A,H to params, -1 if no map
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 inner cutoff >= Pair outer cutoff
The specified cutoffs for the pair style are inconsistent.
E: Pair style hbond/dreiding requires molecular system
Self-explanatory.
E: Pair style hbond/dreiding requires atom IDs
Self-explanatory.
E: Pair style hbond/dreiding requires an atom map, see atom_modify
Self-explanatory.
E: Pair style hbond/dreiding requires newton pair on
See the newton command for details.
E: No pair hbond/dreiding coefficients set
Self-explanatory.
*/
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