- memset(&v,0,sizeof(t_3dvec));
- r.y=0;
- r.z=0;
- r.x=0.23*sqrt(3.0)*LC_SI/2.0;
- add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
- r.x=-r.x;
- add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+ create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ //ATOM_ATTR_2BP|ATOM_ATTR_HB,
+ 0,2,2,2);
+
+ /* setting a nearest neighbour distance for the moldyn checks */
+ set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */