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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...
| Call Number: | Libro Electrónico |
|---|---|
| Main Author: | |
| Other Authors: | |
| Format: | Book |
| Language: | Inglés |
| Published: |
San Diego, Calif. ; London :
Academic Press,
c2002.
|
| Edition: | 2nd ed. |
| Series: | Computational science ;
1 |
| Subjects: | |
| Online Access: | Description |
Table of Contents:
- 1. Introduction
- Pt. I. Basics
- 2. Statistical Mechanics
- 3. Monte Carlo Simulations
- 4. Molecular Dynamics Simulations
- Pt. II. Ensembles
- 5. Monte Carlo Simulations in Various Ensembles
- 6. Molecular Dynamics in Various Ensembles
- Pt. III. Free Energies and Phase Equilibria
- 7. Free Energy Calculations
- 8. The Gibbs Ensemble
- 9. Other Methods to Study Coexistence
- 10. Free Energies of Solids
- 11. Free Energy in Chain Molecules
- Pt. IV. Advanced Techniques
- 12. Long-Range Interactions
- 13. Biased Monte Carlo Schemes
- 14. Accelerating Monte Carlo Sampling
- 15. Tackling Time-Scale Problems
- 16. Rare Events
- 17. Dissipative Particle Dynamics
- Pt. V. Appendices
- A. Lagrangian and Hamiltonian
- B. Non-Hamiltonian Dynamics
- C. Linear Response Theory
- D. Statistical Errors
- E. Integration Schemes
- F. Saving CPU Time
- G. Reference States
- H. Statistical Mechanics of the Gibbs "Ensemble"
- I. Overlapping Distribution for Polymers
- J. Some General Purpose Algorithms
- K. Small Research Projects
- L. Hints for Programming.