12 |
|
#define SHAPE_PAIR 128 |
13 |
|
#define SHAPE_LJ 256 |
14 |
|
#define FLARB_PAIR 512 |
15 |
+ |
#define SUTTONCHEN_PAIR 1024 |
16 |
+ |
#define MEAM_PAIR 2048 |
17 |
|
|
18 |
+ |
#define LR_POT_TYPES 4 |
19 |
+ |
|
20 |
+ |
#define VDW_POT 0 |
21 |
+ |
#define ELECTROSTATIC_POT 1 |
22 |
+ |
#define HB_POT 2 |
23 |
+ |
#define METALLIC_POT 3 |
24 |
+ |
|
25 |
+ |
|
26 |
|
#endif |
27 |
|
#endif /*__C*/ |
28 |
|
|
38 |
|
INTEGER, PARAMETER:: SHAPE_PAIR = 128 |
39 |
|
INTEGER, PARAMETER:: SHAPE_LJ = 256 |
40 |
|
INTEGER, PARAMETER:: FLARB_PAIR = 512 |
41 |
+ |
INTEGER ,PARAMETER:: SUTTONCHEN_PAIR = 1024 |
42 |
+ |
INTEGER ,PARAMETER:: MEAM_PAIR = 2048 |
43 |
+ |
|
44 |
|
|
45 |
+ |
|
46 |
+ |
INTEGER, PARAMETER:: LR_POT_TYPES = 4 |
47 |
+ |
!! remember fortran is shifted up by one for arrays |
48 |
+ |
INTEGER, PARAMETER:: VDW_POT = 1 |
49 |
+ |
INTEGER, PARAMETER:: ELECTROSTATIC_POT = 2 |
50 |
+ |
INTEGER, PARAMETER:: HB_POT = 3 |
51 |
+ |
INTEGER, PARAMETER:: METALLIC_POT = 4 |
52 |
+ |
|
53 |
|
#endif |