+ //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);
+
+ /* set pressure */
+ printf("[sic] setting pressure\n");
+ set_pressure(&md,ATM);
+
+ /* set p/t scaling */
+ printf("[sic] set p/t scaling\n");
+ //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+ // T_SCALE_BERENDSEN,100.0);