Understanding Molecular Simulation : from Algorithms to Applications

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Reference D. Frenkel and B. Smit: Understanding Molecular Simulation : from Algorithms to ApplicationsBoston: Academic Press, 1996.

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 necessary to 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.