#define M_SI 28.08553 /* amu */
//#define LJ_SIGMA_SI ((0.25*sqrt(3.0)*LC_SI)/1.122462) /* A */
-#define LJ_SIGMA_SI (LC_SI/1.122462) /* A */
+//#define LJ_SIGMA_SI (LC_SI/1.122462) /* A */
+#define LJ_SIGMA_SI (0.5*sqrt(2.0)*LC_SI/1.122462) /* A */
#define LJ_EPSILON_SI (2.1678*EV) /* NA */
#define TM_R_SI (2.7e-10*METER) /* A */