create_lattice fixes, still virial probs ...

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index f2ccdb5..3c53a86 100644 (file)
--- 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 */