Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm

A general polarizable model based on Drude oscillators is presented and demonstrated that the SCF motion of the Drude oscillators can be efficiently and accurately simulated with an extended molecular dynamics simulation procedure keeping the polarization variables at low temperature. This is done by using two separate thermostats for the "atomic" and "dipolar" motions of the polarizable atoms. Tests demonstrated that this is the most advantageous approach for molecular dynamics simulations of polarizable model based on classical Drude oscillators.