]> hackdaworld.org Git - physik/posic.git/blob - potentials/lennard_jones.h
added display atom data tool
[physik/posic.git] / potentials / lennard_jones.h
1 /*
2  * lennard_jones.h - lennard jones potential header file
3  *
4  * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
5  *
6  */
7
8 #ifndef LENNARD_JONES_H
9 #define LENNARD_JONES_H
10
11 /* types */
12 typedef struct s_lj_params {
13         double sigma6;
14         double sigma12;
15         double epsilon4;
16         double uc;
17 } t_lj_params;
18
19 /* function prototype */
20 int lennard_jones_set_params(t_moldyn *moldyn,int element);
21 int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
22 int lennard_jones_check_2b_bond(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
23
24 /* lennard jones potential parameters */
25
26 // silicon
27 #define LJ_SIGMA_SI             ((0.25*sqrt(3.0)*LC_SI)/1.122462)
28 #define LJ_EPSILON_SI           (2.1678*EV) // TODO
29
30 // carbob
31 #define LJ_SIGMA_C              ((0.25*sqrt(3.0)*LC_C)/1.122462)
32 #define LJ_EPSILON_C            (2.1678*EV) // TODO
33
34 #endif