I would like to use a recently published force field for Cadmium Sulfide:
Wright, K. and Gale, J.D., PHYSICAL REVIEW B, v.70, p. 035211 (2004)
For the sulphur atom it requires a core/shell model of polarization. Based on what I know so far, I think it should be possible to construct the core/shell model in LAMMPS using harmonically tethered dimers with fixed charges. My main concerns are numerical stability of the time integration and long-range electrostatic calculation. Has anyone tried to do a simulation like this in LAMMPS?
Thanks in advance,
Aidan