X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=3c53a8664ad38edb63d62354764210c25d193c00;hb=cb177e7c208a85b45d77b09fcada23b62d0248b5;hp=f2ccdb56343c9522efc5db74f3b976f0d91a0083;hpb=91e4a00285261865ffce4b9553d153b562c80ee6;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index f2ccdb5..3c53a86 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -334,7 +334,8 @@ typedef struct s_tersoff_mult_params {
 #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 */