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You searched IISERK - Subject: Molecules Models.
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Call Number
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539/.6/0113
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Author
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Frenkel, Daan, 1948-
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Title
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Understanding molecular simulation [electronic resource] : from algorithms to applications / Daan Frenkel, Berend Smit.
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Publication
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San Diego : Academic Press, c2002.
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Material Info.
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xxii, 638 p. : ill. ; 24 cm.
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Series
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Computational science series ; 1
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Series
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Computational science (San Diego, Calif.)
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Summary Note
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Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: Transition path sampling and diffusive barrier crossing to simulaterare events Dissipative particle dynamic as a course-grained simulation technique Novel schemes to compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations Multiple-time step algorithms as an alternative for constraints Defects in solids The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
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Notes
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Includes bibliographical references (p. [589]-617) and index.
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Notes
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Electronic reproduction. Amsterdam : Elsevier Science & Technology, 2007.
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ISBN
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9780122673511
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ISBN
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0122673514
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Subject
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Intermolecular forces Computer simulation.
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Subject
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Molecules Mathematical models.
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Subject
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Forces intermoléculaires Simulation par ordinateur.
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Subject
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Molécules Modèles mathématiques.
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Subject
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Simulatiemodellen.
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Subject
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Monte Carlo-methode.
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Subject
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Statistische mechanica.
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Subject
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Moleculaire dynamica.
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Subject
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Vrije energie.
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Subject
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Fase-evenwichten.
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Subject
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Forças intermoleculares (simulação computacional)
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Subject
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Molécula (modelos matemáticos)
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Subject
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Simulação (estatística)
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Subject
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Electronic books.
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Added Entry
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Smit, Berend, 1962-
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Added Entry
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ScienceDirect (Online service)
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Date
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Year, Month, Day:01405141
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Link
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An electronic book accessible through the World Wide Web; click for information ScienceDirect
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Link
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Publisher description
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