Understanding molecular simulation : from algorithms to applications / Daan Frenkel, Berend Smit.
Tipo de material: TextoIdioma: Inglés Series Computational science series ; 1Fecha de copyright: San Diego, CA : Academic Press, 2002Edición: Second editionDescripción: xxii, 638 pages : illustrations ; 24 cmISBN:- 9780122673511
- 539.60113 23
Tipo de ítem | Biblioteca actual | Signatura | Copia número | Estado | Fecha de vencimiento | Código de barras | Reserva de ítems | |
---|---|---|---|---|---|---|---|---|
Colección general | Biblioteca Yachay Tech | 539.60113 F879u 2002 (Navegar estantería(Abre debajo)) | Ej. 1 | Disponible | 005676 | |||
Colección general | Biblioteca Yachay Tech | 539.60113 F879u 2002 (Navegar estantería(Abre debajo)) | Ej. 2 | Disponible | 005677 |
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.
No hay comentarios en este titulo.