- printf("[sic] setting temperature\n");
- set_temperature(&md,10.0);
+ //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);
+ set_temperature(&md,atof(argv[2])+273.0);
+
+ /* set pressure */
+ set_pressure(&md,ATM);
+
+ /* set p/t scaling */
+ //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+ // T_SCALE_BERENDSEN,100.0);
+ set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
+ //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);