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Understanding molecular simulation : from algorithms to applications /

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 applicatio...

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Bibliographic Details
Main Authors: Frenkel, Daan, 1948- (Author)
Corporate Authors: Elsevier Science & Technology.
Group Author: Smit, Berend, 1962-
Published: Academic Press,
Publisher Address: San Diego :
Publication Dates: [2002]
©2002
Literature type: eBook
Language: English
Edition: Second edition.
Series: Computational science series ; 1
Subjects:
Intermolecular forces > Computer simulation.
Molecules > Mathematical models.
Intermolecular forces > Computer simulation. Molecules > Mathematical models.
Forces intermole culaires > Simulation par ordinateur.
Mole cules > Mode les mathe matiques.
SCIENCE > Atomic & Molecular. > Atomic & Molecular.
Simulatiemodellen.
Monte Carlo-methode.
Statistische mechanica.
Moleculaire dynamica.
Vrije energie.
Fase-evenwichten.
Forc as intermoleculares (simulac a o computacional)
Mole cula (modelos matema ticos)
Simulac a o (estati stica)
Electronic books.
Online Access: http://www.sciencedirect.com/science/book/9780122673511
Summary: 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.
Carrier Form: 1 online resource (xxii, 638 pages) : illustrations.
Bibliography: Includes bibliographical references (pages 589-617) and index.
ISBN: 9780080519982
0080519989
Index Number: QD461
CLC: O561.1-39
Contents: Statistical mechanics -- Monte Carlo simulations -- Molecular dynamics simulations -- Monte Carlo simulations in various ensembles -- Molecular dynamics in various ensembles -- Free energy calculations -- The Gibbs ensemble -- Other methods to study coexistence -- Free energies of solids -- Free energy of chain molecules -- Long-range interactions -- Biased Monte Carlo schemes -- Accelerating Monte Carlo sampling -- Tackling time-scale problems -- Rare events -- Dissipative particle dynamics.

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