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++) {
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);