Understanding molecular simulation :
Frenkel, Daan, 1948-
Understanding molecular simulation : from algorithms to applications / Daan Frenkel, Berend Smit. - Second edition - xxii, 638 pages : illustrations ; 24 cm. - Computational science series 1 .
Includes index.
Includes bibliographical references (p. [589]-617).
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.
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.
9780122673511
2001091477
Intermolecular forces--Computer simulation
Fuerzas intermoleculares--Simulación por computador
Molecules--Mathematical models
Moleculas--Modelos matemáticos
539.60113
Understanding molecular simulation : from algorithms to applications / Daan Frenkel, Berend Smit. - Second edition - xxii, 638 pages : illustrations ; 24 cm. - Computational science series 1 .
Includes index.
Includes bibliographical references (p. [589]-617).
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.
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.
9780122673511
2001091477
Intermolecular forces--Computer simulation
Fuerzas intermoleculares--Simulación por computador
Molecules--Mathematical models
Moleculas--Modelos matemáticos
539.60113