/* moldyn main structure */
typedef struct s_moldyn {
+ int argc; /* number of arguments */
+ char **args; /* pointer to arguments */
+
int count; /* total amount of atoms */
double mass; /* total system mass */
t_atom *atom; /* pointer to the atoms */
#define ALBE_LC_C 3.566
#define ALBE_R_SIC (2.40-0.20)
-#define ALBE_S_SIC (2.40+0.10)
+#define ALBE_S_SIC (2.40+0.20)
#define ALBE_A_SIC (4.36*EV/0.847)
#define ALBE_B_SIC (1.847*4.36*EV/0.847)
#define ALBE_R0_SIC 1.79