Titre : |
Understanding Molecular Simulation. From Algorithms to Applications |
Type de document : |
texte imprimé |
Auteurs : |
Daan FRENKEL ; Berendt SMIT |
Editeur : |
Academic Press, Inc. |
Année de publication : |
1996 |
Importance : |
444 p. |
ISBN/ISSN/EAN : |
978-0-12-267370-2 |
Note générale : |
Contents
Preface
List of Symbols
Appendices
Bibliography
Index |
Catégories : |
Forces intermoléculaires Forces intermoléculaires:Simulation par ordinateur Molécules Molécules:Modèles mathématiques
|
Index. décimale : |
539.6 Physique moléculaire |
Résumé : |
BASICS
Statistical Mechanics
Monte Carlo Simulations
Molecular Dynamics Simulations
ENSEMBLES
Monte Carlo Simulations in Various Ensembles
Molecular Dynamics in Various Ensembles
PHASE EQUILIBRIA
Free Energy Calculations
Coexistence without Interfaces
Phase Equilibria Involving Solids
ADVANCED TECHNIQUES
Constraints
Rare Events
Cluster Moves
Complex Fluids
Free Energy of Chain Molecules
APPENDICES
Linear Response Theory
Long-Range Interactions
Saving CPU Time
Statistical Errors
Integration Schemes
Reference States
Statistical Mechanics of the Gibbs "Ensemble"
Some General -Purpose Algorithms
Overlapping Distribution for Polymers |