Understanding molecular simulation / Frenkel, Daan

Public ISBD Titre : Understanding molecular simulation : from algorithms to applications Type de document : texte imprimé Auteurs : Frenkel, Daan, Auteur ; Smit, Berend, Auteur Mention d'édition : 2nd ed. Editeur : San Diego : Academic Press Année de publication : 2002 Importance : 638 p. Présentation : ill., couv. ill. en coul Format : 24 cm ISBN/ISSN/EAN : 978-0-12-267351-1 Note générale : Includes bibliographical references (pages 589-617) ; Autor index;pp.619-626;index 628-638 Langues : Anglais (eng) Catégories : 05-14.Physique du solide et du liquide . Mots-clés : Forces intermoleculaires  Simulation par ordinateur  Molecules  Modeles mathematiques Index. décimale : 05-14-15fp Résumé : 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. Note de contenu : 1 Introduction Part I Basics 2 Statistical Mechanics 3 Monte Carlo Simulations 4 Molecular Dynamics Simulations Part II Ensembles 5 Monte Carlo Simulations in Various Ensembles Part III Free Energies and Phase Equilibria 7 Free Energy Calculations 8 The Gibbs Ensemble 9 Other Methods to Study Coexistence 10 Free Energies of Solids 11 Free Energy of Chain Molecules Part IV Advanced Techniques 12 Long-Range Interactions 13 Biased Monte Carlo Schemes 14 Accelerating Monte Carlo Sampling 15 Tackling Time-Scale Problems 16 Rare Events 17 Dissipative Particle Dynamics Part V Appendices Permalink : index.php?lvl=notice_display&id=369 Understanding molecular simulation : from algorithms to applications [texte imprimé] / Frenkel, Daan, Auteur ; Smit, Berend, Auteur  . -  2nd ed. . - San Diego : Academic Press, 2002 . - 638 p. : ill., couv. ill. en coul ; 24 cm. ISBN : 978-0-12-267351-1 Includes bibliographical references (pages 589-617) ; Autor index;pp.619-626;index 628-638 Langues : Anglais (eng) Catégories : 05-14.Physique du solide et du liquide . Mots-clés : Forces intermoleculaires  Simulation par ordinateur  Molecules  Modeles mathematiques Index. décimale : 05-14-15fp Résumé : 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. Note de contenu : 1 Introduction Part I Basics 2 Statistical Mechanics 3 Monte Carlo Simulations 4 Molecular Dynamics Simulations Part II Ensembles 5 Monte Carlo Simulations in Various Ensembles Part III Free Energies and Phase Equilibria 7 Free Energy Calculations 8 The Gibbs Ensemble 9 Other Methods to Study Coexistence 10 Free Energies of Solids 11 Free Energy of Chain Molecules Part IV Advanced Techniques 12 Long-Range Interactions 13 Biased Monte Carlo Schemes 14 Accelerating Monte Carlo Sampling 15 Tackling Time-Scale Problems 16 Rare Events 17 Dissipative Particle Dynamics Part V Appendices Permalink : index.php?lvl=notice_display&id=369

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