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Understanding Molecular Simulation: From Algorithms to Applications
Daan Frenkel -
Pages:443 | PDF | Academic P.,U.S. (August 1996) | ISBN 0122673700 | 5.12 MB
From the Preface: "The book is aimed at readers who are active in computer simulation, or are planning to become so. Computer simulators are continuously confronted with questions concerning the choice of technique, because there is a bewildering variety of computational tools available. We believe that, in order to make a rational choice, a good understanding of the physics behind each technique is essential. Our aim is to provide the reader with this background." Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behaviour on the molecular level. As these techniques become increasingly important, it is necessary to realise 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 conponents: 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.
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