Interatomic Potentials: Molecules

Abstract

Interatomic interactions between molecules dominate their behavior in condensed phases, including the aqueous phase in which biologically relevant processes occur [1]. Accordingly, it is essential to accurately treat interatomic interactions using theoretical approaches in order to apply such methods to study condensed phase phenomena. Typical condensed phase systems subjected to theoretical studies include thousands to hundreds of thousands of particles. Thus, to allow for calculations on such systems to be performed simple, computationally efficient functions, termed empirical or potential energy functions, are applied to calculate the energy as a function of structure. In this chapter an overview of potential energy functions used to study of condensed phase systems will be presented, with emphasis on biologically relevant systems. This overview will include information on the optimization of these models and address future developments in the field.