Polarizable Gaussian Multipole force field

We develop the polarizable Gaussian Multipole (pGM) model — a physically motivated force field in which atomic charges and multipoles are represented by smooth Gaussian distributions. Our work spans electrostatic parameterization (PyRESP, PCMRESP), refinement of atomic polarizabilities, energy-conserving induced-dipole schemes, periodic-boundary electrostatics via the isotropic periodic sum, and stress/pressure control for accurate condensed-phase molecular dynamics.