[lammps-users] Question about atom_vec_dipole

One thing to be clear on: when you use atom_style dipole
each atom has both a net point charge (q) and a dipole
moment (d). The point charge has nothing to do with
the 2 charges separated by distance a that create the dipole.

D is set by the dipole command for different atom types.
Q is set either by your input data file for each atom,
or by the create_atoms command (which sets it to 0.0),
or by the set command, which can set q values to whatever
you want.