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Free energy computations : a mathematical perspective /
This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field i...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
London ; Hackensack, N.J. :
Imperial College Press,
©2010.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- 1. Introduction. 1.1. Computational statistical physics : some landmarks. 1.2. Microscopic description of physical systems. 1.3. Free energy and its numerical computation. 1.4. Summary of the mathematical tools and structure of the book
- 2. Sampling methods. 2.1. Markov chain methods. 2.2. Continuous stochastic dynamics. 2.3. Convergence of sampling methods. 2.4. Methods for alchemical free energy differences. 2.5. Histogram methods
- 3. Thermodynamic integration and sampling with constraints. 3.1. Introduction : the alchemical setting. 3.2. The reaction coordinate case : configurational space sampling. 3.3. The reaction coordinate case : phase space sampling
- 4. Nonequilibrium methods. 4.1. The Jarzynski equality in the alchemical case. 4.2. Generalized Jarzynski-Crooks fluctuation identity. 4.3. Nonequilibrium stochastic methods in the reaction coordi-nate case. 4.4. Path sampling strategies
- 5. Adaptive methods. 5.1. Adaptive algorithms : a general framework. 5.2. Convergence of the adaptive biasing force method
- 6. Selection. 6.1. Replica selection framework. 6.2. Selection in adaptive methods.