- r.x=2.8/2; v.x=0;
- r.y=0; v.y=0;
- r.z=0; v.z=0;
- add_atom(&md,SI,M_SI,0,
- ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,//|ATOM_ATTR_HB,
- // ATOM_ATTR_2BP,
- &r,&v);
- r.x=-2.8/2; v.x=0;
- r.y=0; v.y=0;
- r.z=0; v.z=0;
- add_atom(&md,SI,M_SI,0,
- ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,//|ATOM_ATTR_HB,
- // ATOM_ATTR_2BP,
- &r,&v);
-
- /* setting a nearest neighbour distance for the moldyn checks */
- set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
-
- /* set temperature */
- printf("[sic] setting temperature -> %f\n",273+atof(argv[2]));
- //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);
+ //r.x=0.28*sqrt(3)*LC_SI/2; v.x=0;
+ //r.x=1.75*LC_SI; v.x=-0.01;
+ //r.y=0; v.y=0;
+ //r.z=0; v.z=0;
+ //add_atom(&md,SI,M_SI,0,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // ATOM_ATTR_2BP|ATOM_ATTR_HB,
+ // &r,&v);
+ //r.x=-r.x; v.x=-v.x;
+ //r.y=0; v.y=0;
+ //r.z=0; v.z=0;
+ //add_atom(&md,SI,M_SI,0,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // ATOM_ATTR_2BP|ATOM_ATTR_HB,
+ // &r,&v);
+
+ /* set temperature & pressure */