Limit search to available items
Book Cover
E-book
Author Lelièvre, Tony

Title Free energy computations : a mathematical perspective / Tony Lelièvre, Mathias Rousset, Gabriel Stoltz
Published London ; Hackensack, N.J. : Imperial College Press, ©2010

Copies

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 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
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