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
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
/* -*- 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/charmmfsw/coul/long,PairLJCharmmfswCoulLong)
#else
#ifndef LMP_PAIR_LJ_CHARMMFSW_COUL_LONG_H
#define LMP_PAIR_LJ_CHARMMFSW_COUL_LONG_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJCharmmfswCoulLong : public Pair {
public:
PairLJCharmmfswCoulLong(class LAMMPS *);
virtual ~PairLJCharmmfswCoulLong();
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 &);
void compute_inner();
void compute_middle();
virtual void compute_outer(int, int);
virtual void *extract(const char *, int &);
protected:
int implicit;
int dihedflag;
double cut_lj_inner,cut_lj,cut_ljinv,cut_lj_innerinv;
double cut_lj_innersq,cut_ljsq;
double cut_lj3inv,cut_lj_inner3inv,cut_lj3,cut_lj_inner3;
double cut_lj6inv,cut_lj_inner6inv,cut_lj6,cut_lj_inner6;
double cut_coul,cut_coulsq;
double cut_bothsq;
double denom_lj,denom_lj12,denom_lj6;
double **epsilon,**sigma,**eps14,**sigma14;
double **lj1,**lj2,**lj3,**lj4,**offset;
double **lj14_1,**lj14_2,**lj14_3,**lj14_4;
double *cut_respa;
double g_ewald;
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/charmmfsw/coul/long 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.
E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
E: Pair inner cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
E: Pair style requires a KSpace style
No kspace style is defined.
*/