Non-Additive Force Fields for Ions: Charge Equilibration Models for Chloride, Sodium, and Potassium Ions (Abstract)

摘要

In this contribution, we will discuss the parameterization of polarizable force fields for the chloride, sodium, and potassium ions to be ultimately applied for simulations of ion conductance in narrow, single-ion channels such as the bacterial Gramicidin A channel. The charge equilibration method is applied to the mentioned ionic species by introduction of virtual sites representing the spatial extent of electronic density in the vicinity of the ionic nucleus. Polarization is then effected via the redistribution of charge amongst the constituent sites in the presence of varying electric fields. The ionic polarizability is straightforwardly modeled by an appropriate choice of geometry.