2 * lennard_jones.h - lennard jones potential header file
4 * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
8 #ifndef LENNARD_JONES_H
9 #define LENNARD_JONES_H
12 typedef struct s_lj_params {
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);
24 /* lennard jones potential parameters */
27 #define LJ_SIGMA_SI ((0.25*sqrt(3.0)*LC_SI)/1.122462)
28 #define LJ_EPSILON_SI (2.1678*EV) // TODO
31 #define LJ_SIGMA_C ((0.25*sqrt(3.0)*LC_C)/1.122462)
32 #define LJ_EPSILON_C (2.1678*EV) // TODO