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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 applicatio...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Otros Autores: | |
| Formato: | Libro |
| Idioma: | Inglés |
| Publicado: |
San Diego, Calif. ; London :
Academic Press,
c2002.
|
| Edición: | 2nd ed. |
| Colección: | Computational science ;
1 |
| Temas: | |
| Acceso en línea: | Description |
MARC
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| 090 | |a QD461 |b F7.46 2002 | ||
| 099 | 0 | |a QD461 |b .F86 2002 | |
| 100 | 1 | |a Frenkel, Daan, |d 1948- | |
| 245 | 1 | 0 | |a Understanding molecular simulation : |b from algorithms to applications / |c Daan Frenkel, Berend Smit. |
| 250 | |a 2nd ed. | ||
| 260 | |a San Diego, Calif. ; |a London : |b Academic Press, |c c2002. | ||
| 300 | |a xxii, 638 p. : |b il. ; |c 24 cm. | ||
| 440 | 0 | |a Computational science ; |v 1 | |
| 504 | |a Includes bibliographical references (p. [589]-617) and indexes. | ||
| 505 | 0 | 0 | |g 1. |t Introduction -- |g Pt. I. |t Basics -- |g 2. |t Statistical Mechanics -- |g 3. |t Monte Carlo Simulations -- |g 4. |t Molecular Dynamics Simulations -- |g Pt. II. |t Ensembles -- |g 5. |t Monte Carlo Simulations in Various Ensembles -- |g 6. |t Molecular Dynamics in Various Ensembles -- |g Pt. III. |t Free Energies and Phase Equilibria -- |g 7. |t Free Energy Calculations -- |g 8. |t The Gibbs Ensemble -- |g 9. |t Other Methods to Study Coexistence -- |g 10. |t Free Energies of Solids -- |g 11. |t Free Energy in Chain Molecules -- |g Pt. IV. |t Advanced Techniques -- |g 12. |t Long-Range Interactions -- |g 13. |t Biased Monte Carlo Schemes -- |g 14. |t Accelerating Monte Carlo Sampling -- |g 15. |t Tackling Time-Scale Problems -- |g 16. |t Rare Events -- |g 17. |t Dissipative Particle Dynamics -- |g Pt. V. |t Appendices -- |g A. |t Lagrangian and Hamiltonian -- |g B. |t Non-Hamiltonian Dynamics -- |g C. |t Linear Response Theory -- |g D. |t Statistical Errors -- |g E. |t Integration Schemes -- |g F. |t Saving CPU Time -- |g G. |t Reference States -- |g H. |t Statistical Mechanics of the Gibbs "Ensemble" -- |g I. |t Overlapping Distribution for Polymers -- |g J. |t Some General Purpose Algorithms -- |g K. |t Small Research Projects -- |g L. |t Hints for Programming. |
| 520 | 0 | |a 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. | |
| 538 | |a Física Dr. Roberto Olayo González Promep Física Diversos | ||
| 538 | |a López Gaona, Jesús Alejandro (N.E. 9768) (Sol 2011_127) / Oficina del Departamento de Química / CBI / Presupuesto Biblioteca 156.04.02.92 / ICL20110086 / IBI20110235 /Somohano Express, Fac. No. B-10960, $1,278.11, W298103, c.2 | ||
| 650 | 0 | |a Molecules |x Mathematical models | |
| 650 | 4 | |a Moléculas |e Modelos matemáticos | |
| 650 | 0 | |a Molecules |x Models |x Computer simulation | |
| 650 | 4 | |a Moleculas |x Modelos matemáticos |x Simulación por computadora | |
| 650 | 0 | |a Intermolecular forces |x Computer simulation | |
| 650 | 4 | |a Fuerzas intermoleculares |x Simulación por computadora | |
| 700 | 1 | |a Smit, Berend, |d 1962- , |e coaut | |
| 856 | 4 | 1 | |z Description |u http://www.elsevier.com/wps/find/bookdescription.cws_home/675554/description?navopenmenu=-2 |
| 905 | |a LIBROS | ||
| 938 | |a CBI, Física |b Dr.Roberto Olayo González |c Promep Física Diversos |a ICL2005C0002. |c Academic Press, |a Difusión Científica, |a Factura No. 12561 |a 787.50 pesos | ||
| 938 | |a López Gaona, Jesús Alejandro (N.E. 9768) (Sol 2011_127) |b Oficina del Departamento de Química |c CBI |d Presupuesto Biblioteca 156.04.02.92 |e ICL20110086 |f IBI20110235 | ||
| 902 | |a Guadalupe Guevara y Navarro. | ||
| 949 | |a Biblioteca UAM Iztapalapa |b Colección General |c QD461 F7.46 2002 | ||