Description 
1 online resource (xii, 458 pages) : illustrations 
Contents 
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 JarzynskiCrooks fluctuation identity. 4.3. Nonequilibrium stochastic methods in the reaction coordinate 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 
Summary 
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 in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians inte 
Bibliography 
Includes bibliographical references and index 
Notes 
English 

Print version record 
Subject 
Gibbs' free energy.


Statistical physics  Mathematical models


SCIENCE  Mechanics  Thermodynamics.


Gibbs' free energy


Statistical physics  Mathematical models

Form 
Electronic book

Author 
Stoltz, Gabriel


Rousset, Mathias, 1980

LC no. 
2010005252 
ISBN 
9781848162488 

1848162480 

1283143283 

9781283143288 

9786613143280 

6613143286 
