1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
/* -*- 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.
*/