// ATOM_ATTR_2BP|ATOM_ATTR_HB,
// &r,&v);
- /* setting a nearest neighbour distance for the moldyn checks */
- //set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
- set_nn_dist(&md,LC_SI);
-
- /* set temperature */
- //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 & pressure */
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,P_SCALE_BERENDSEN,0.001,
+ 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);
+ //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
/* initial thermal fluctuations of particles (in equilibrium) */
thermal_init(&md,TRUE);