Free-Energy Calculation Using Nonequilibrium Simulations

Abstract

Stimulated by the progress of computer technology over the past decades, the field of computer simulation has evolved into a mature branch of modern scientific investigation. It has had a profound impact in many areas of research including condensed-matter physics, chemistry, materials and polymer science, as well as in biophysics and biochemistry. Many problems of interest in all of these areas involve complex many-body systems and analytical solutions are generally not available. In this light, atomistic simulations play a particularly important role, giving detailed insight into the fundamental microscopic processes that control the behavior of complex systems at the macroscopic level. They provide key and effective tools for providing ab initio predictions, interpreting complex experimental data, as well as conducting computational “experiments” that are difficult or impossible to realize in a laboratory.