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Drude oscillator potentials are a popular and computationally efficient classof polarizable models that represent each polarizable atom as a positivelycharged Drude core harmonically bound to a negatively charged Drude shell. Weshow that existing force fields that place all non-Coulomb forces on the Drudecore and none on the shell inadvertently couple the dipole to non-Coulombicforces. This introduces errors where interactions with neutral particles canerroneously induce atomic polarization, leading to spurious polarizations inthe absence of an electric field and exacerbating violations of equipartitionin the employed Carr-Parinello scheme. A suitable symmetrization of theinteraction potential that correctly splits the force between the Drude coreand shell can correct this shortcoming, improving the stability and numericalperformance of Drude oscillator based simulations. The symmetrization procedureis straightforward and only requires the rescaling of a few force fieldparameters.

Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular Dynamics