Optimization of Non-Polarizable and Polarizable Force Fields and Their Application to Model Compounds

Proper simulation of the structure and dynamics of large molecular systems rests on accurate and reliable force fields (FF) which can reproduce their behavior both in the gas phase and in condensed phases at a reasonable computational cost. The analytic potential energy functions are at the heart of force field based molecular simulations. The complexity of these functions spans the range from very simple functions used to model generic phenomena to complex functions designed to model chemical reactions. In this chapter, after a summary, we have selected several approaches, which we present and discuss in more detail.