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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 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.

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  • "Basics: Statistical mechanics. Monte Carlo simulations. Ensembles: Monte Carlos simulations in various ensembles. Molecular dynamics in various ensembles. Free energies and phase equilibria: Free energy calculations. The Gibbs ensemble. Other methods to study coexistence. Free energies of solids. Free energy of chain molecules. Advanced techniques: Long-range interactions. Biased Monte Carlo schemes. Accelerating Monte Carlo sampling. Tackling time-scaling problems. Rare events. Dissipative particle dynamics. Appendices: Lagrangian and Hamiltonian. Non-Hamiltonian dynamics. Linear response theory. Statistical errors. Integration schemes. Saving CPU time. Reference states. Statistical mechanics of the Gibbs "ensemble". Overlapping distribution for polymers. Some general purpose algorithms. Small reserach projects. Hints for programming."
  • "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."@en
  • "This book 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. Since a wide variety of computational tools exists, 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. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed."
  • "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."
  • "Providing a unified presentation of computational tools used to study molecular systems, this book explains the physics behind the recipes of molecular simulation for materials science."

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  • "Electronic books"@en
  • "Electronic books"
  • "Leermiddelen (vorm)"
  • "Llibres electrònics"
  • "Livres électroniques"

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  • "Understanding Molecular Simulation : From Algorithms to Applications"
  • "Understanding molecular simulation from algorithms to applications"
  • "Understanding Molecular Simulation From Algorithms to Applications"@en
  • "Understanding molecular simulation : from algorithms to applications"
  • "Understanding molecular simulation : from algorithms to applications"@en
  • "Understanding Molecular Simulation"

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