Understanding Molecular Simulation: From Algorithms to Applications
- 2nd ed.
- New York: Academic Press, 1996.
- 638p.
1. Introduction Part I: Basics 2. Thermodynamics and Statistical Mechanics 3. Monte Carlo Simulations 4. Molecular Dynamics Simulations 5. Computer Experiments Part II: Ensembles 6. Monte Carlo Simulations in Various Ensembles 7. Molecular Dynamics in Various Ensembles Part III: Free -Energy Calculations 8. Free Energy Calculations 9. Free Energies of Solids 10. Free Energy of Chain Molecules Part IV: Advanced Techniques 11. Long-Ranged Interactions 12. Configurational Bias Monte Carlo 13. Accelerating Monte Carlo Sampling 14. Time-Scale-separation Problems in MD 15. Rare Events 16. Mesoscopic Fluid Models Part V: Appendices A: Lagrangian and Hamiltonian B: Non-Hamiltonian Dynamics C: Non-equilibrium Thermodynamics D: Smoothed Dissipative Particle Dynamics E: Committor for 1-D diffusive barrier crossing F: Linear Response Theory: examples G: Statistical Errors H: Integration Schemes I: Saving CPU Time J: Reference States K: Statistical Mechanics of the Gibbs "Ensemble" L: Overlapping Distribution for Polymers M: Some General Purpose Algorithms
9780122673511
Molecules Models Computer simulation Non-equilibrium Thermodynamics Free Energy Calculations