X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=f8e6ce1cb367b75535deaf676c1fab10b5c45a6b;hb=e2c5d8b0eb4ce6faeb48830634eef522dbdb52b0;hp=5bdfeeab8b0cf7c64c5398146d2e5a49d6937a20;hpb=d4af1d076a5e811d5c35832e7ea5f720554b295b;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 5bdfeea..f8e6ce1 100644
--- a/sic.c
+++ b/sic.c
@@ -35,14 +35,6 @@ int hook(void *moldyn,void *hook_params) {
 
 	md=moldyn;
 
-// vortrag
-set_temperature(moldyn,(4-md->schedule.count)*1000.0);
-set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
-
-return 0;
-
-	printf("\nschedule hook: ");
-
 	if(!(md->schedule.count%2)) {
 		/* add carbon at random place, and enable t scaling */
 		for(j=0;j<NR_ATOMS;j++) {
@@ -297,7 +289,7 @@ int main(int argc,char **argv) {
 	set_pressure(&md,BAR);
 
 	/* set amount of steps to skip before average calc */
-	set_mean_skip(&md,500);
+	set_mean_skip(&md,1000);
 
 	/* set p/t scaling */
 	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);