/* set temperature */
printf("[sic] setting temperature\n");
- //set_temperature(&md,273.0+1410.0);
- set_temperature(&md,273.0+450.0);
+ set_temperature(&md,273.0+1410.0);
+ //set_temperature(&md,273.0+450.0);
//set_temperature(&md,273.0);
//set_temperature(&md,1.0);
//set_temperature(&md,0.0);
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,30001,1.0);
+ moldyn_add_schedule(&md,20001,1.0);
/* activate logging */
printf("[sic] activate logging\n");