/* 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);
printf("[sic] set p/t scaling\n");
//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
// T_SCALE_BERENDSEN,100.0);
+ set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
/* initial thermal fluctuations of particles (in equilibrium) */
printf("[sic] thermal init\n");