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