lj fixes + first lines of tersoff potential

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 3016bc4..49ca0b2 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -89,6 +89,15 @@ typedef struct s_lj_params {
        double epsilon4;
 } t_lj_params;
 
+typedef struct s_tersoff_params {
+       double l_1,l_2;
+       double m_1,m_2;
+       double a_1,a_2;
+       double b_1,b_2;
+       double r_1,r_2;
+       double s_1,s_2;
+} t_tersoff_params;
+
 /*
  *  defines
  */
@@ -131,7 +140,7 @@ typedef struct s_lj_params {
 #define SI                     0x0e
 #define LC_SI                  0.543105e-9                             /* m */
 #define M_SI                   (28.085*AMU)                            /* kg */
-#define LJ_SIGMA_SI            ((0.20*sqrt(3.0)*LC_SI)/1.122462)       /* m */
+#define LJ_SIGMA_SI            ((0.25*sqrt(3.0)*LC_SI)/1.122462)       /* m */
 #define LJ_EPSILON_SI          (2.1678*1.60e-19)                       /* Nm */
 
 /* function prototypes */