X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=20c80d1748c0c1d2cb2c7d4f68976393f29c85bd;hb=95cfeec6fbbfa975d5ac5b99ec3f7386ca3d6071;hp=6e6369fbe7f79f222bb810275a1cb13660096cb9;hpb=c40d54eb3e319b17b2f6174c4eddcfd6ee3a407b;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 6e6369f..20c80d1 100644
--- a/sic.c
+++ b/sic.c
@@ -138,7 +138,7 @@ int hook_add_atom(void *moldyn,void *hook_params) {
 #else
 		add_atom(md,SI,M_SI,0,
 #endif
-		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB|ATOM_ATTR_VB,
 		         &r,&v);
 	}
 	hp->a_count+=NR_ATOMS;
@@ -198,12 +198,14 @@ int main(int argc,char **argv) {
 	set_potential_params(&md,&tp);
 #endif
 
-	/* cutoff radius */
+	/* cutoff radius & bondlen */
 #ifdef ALBE
 	set_cutoff(&md,ALBE_S_SI);
+	set_bondlen(&md,ALBE_S_SI,ALBE_S_C,ALBE_S_SIC);
 	//set_cutoff(&md,ALBE_S_C);
 #else
 	set_cutoff(&md,TM_S_SI);
+	set_bondlen(&md,TM_S_SI,TM_S_C,-1.0);
 	//set_cutoff(&md,TM_S_C);
 #endif