Molecular Simulations av Saman Alavi

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Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations <br><br> This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. <br><br> Molecular Simulations: Fundamentals and Practice starts by covering Newton''s equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book