X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=49ca0b28f92133cedf8da5ee7831734f5892da17;hb=2a902b8d09fd57bc20681448774e2f93894f10aa;hp=3016bc491cf1049942aafaeb8dd7e2c0b8641960;hpb=dc70c570abec4596355df26ff19756658e33e762;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 3016bc4..49ca0b2 100644
--- 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 */