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lammps/src/MOLECULE/pair_hbond_dreiding_morse.h
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pair_hbond_dreiding_morse.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/morse,PairHbondDreidingMorse)
#else
#ifndef LMP_PAIR_HBOND_DREIDING_MORSE_H
#define LMP_PAIR_HBOND_DREIDING_MORSE_H
#include "pair_hbond_dreiding_lj.h"
namespace LAMMPS_NS {
class PairHbondDreidingMorse : public PairHbondDreidingLJ {
public:
PairHbondDreidingMorse(class LAMMPS *);
virtual ~PairHbondDreidingMorse() {};
virtual void compute(int, int);
void coeff(int, char **);
void init_style();
double single(int, int, int, int, double, double, double, double &);
};
}
#endif
#endif
/* ERROR/WARNING messages:
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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