TY  - BOOK
AU  - Frenkel,Daan
AU  - Smit,Berend
TI  - Understanding molecular simulation: from algorithms to applications 
T2  - Computational science series
SN  - 9780122673511
PY  - 2002///
CY  - San Diego
PB  - Academic Press
KW  - Fuerzas intermoleculares
KW  - Moléculas
KW  - Modelos matemáticos
KW  - Simulación por ordenador
KW  - Intermolecular forces
KW  - Computer simulation
KW  - Molecules
KW  - Mathematical models
KW  - Forces intermoléculaires
KW  - Simulation par ordinateur
KW  - Molécules
KW  - Modèles mathématiques
KW  - Simulatiemodellen
KW  - gtt
KW  - Monte Carlo-methode
KW  - Statistische mechanica
KW  - Moleculaire dynamica
KW  - Vrije energie
KW  - Fase-evenwichten
KW  - Forças intermoleculares (simulação computacional)
KW  - larpcal
KW  - Molécula (modelos matemáticos)
KW  - Simulação (estatística)
N1  - Includes bibliographical references (p. [589]-617) and index; Acceso restringido a miembros del Consorcio de Bibliotecas Universitarias de Andalucía; También disponible en versión electrónica; Consulte en Libros y Revistas electrónicas (http://goo.gl/Ygwy4z)
N2  - 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
ER  -