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Book Cover
Author Frenkel, Daan, 1948- author.

Title Understanding molecular simulation : from algorithms to applications / Daan Frenkel, Berend Smit
Edition 2nd ed
Published San Diego : Academic Press, [2002]


Description 1 online resource (xxii, 638 pages) : illustrations
Series Computational science series ; 1
Computational science (San Diego, Calif.)
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
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
Bibliography Includes bibliographical references (pages 589-617) and index
Notes Print version record
Subject Intermolecular forces -- Computer simulation
Molecules -- Mathematical models
SCIENCE -- Physics -- Atomic & Molecular.
Intermolecular forces -- Computer simulation.
Molecules -- Mathematical models.
Monte Carlo-methode.
Statistische mechanica.
Moleculaire dynamica.
Vrije energie.
Forças intermoleculares (simulação computacional)
Molécula (modelos matemáticos)
Simulação (estatística)
Form Electronic book
Author Smit, Berend, 1962- author.
ISBN 9780080519982