From quantum mechanics to force fields: new methodologies for the classical simulation of complex systems

Abstract

Molecular dynamics simulations have become one of the key methods for simulating the properties of biological systems and complex materials. Underlying such simulations are the force fields that describe how the energy varies as a function of geometry. As a result, the reliability of the simulations depends on the quality of the force field. In many cases, this requires the explicit incorporation of polarization. For these reasons, accurate electronic structure methods are playing an increasingly important role in the parameterization of force fields. This special issue of Theoretical Chemistry Accounts illustrates recent trends in the design and applications of accurate force fields. Of course, the field is vast and is growing rapidly; thus, we cannot claim completeness within such a collection. However, the following 15 papers reflect the present questions including the strategies for (i) the inclusion of the polarization energy and (ii) an optimal parametrization of model and highlight the directions to follow as new exciting fields of application emerge. Three papers discuss the optimization and parametrization of new models.