safety checkin, gergo here!

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 5bdfeea..f8e6ce1 100644 (file)
--- 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);