Understanding Molecular Simulation: From Algorithms to Applications

Description

Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behavior on the molecular level. As these techniques become increasingly important, it is necessaryto realize that they are useful tools, but are not the goals of research. With this important distinction in mind, Understanding Molecular Simulation describes simulation techniques along with the physics behind the phenomena that these techniques simulate. Each chapter is comprised of three components: the general theoretical basis, an outline of the necessary computer code, and a few applications which illustrate the use of the technique demonstrated. The chapters also include examples of the typical practical problems that could be solved using each technique. Key Features* Gives a unified presentation of computational tools used to study molecular systems in the equilibrium state* Describes simulation techniques and physics behind the phenomena simulated* Emphasizes important topics of phase behavior and computer simulation of macro-molecular (polymer-type) substances* Includes references to the authors home page where additional information from the authors can be found