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Free energy computations : a mathematical perspective / Tony Lelièvre, Mathias Rousset, Gabriel Stoltz.
- Format:
- Book
- Author/Creator:
- Lelièvre, Tony.
- Language:
- English
- Subjects (All):
- Gibbs' free energy.
- Statistical physics--Mathematical models.
- Statistical physics.
- Physical Description:
- 1 online resource (472 p.)
- Edition:
- 1st ed.
- Place of Publication:
- London ; Hackensack, N.J. : Imperial College Press, c2010.
- Language Note:
- English
- 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
- Contents:
- Preface; Contents; 1. Introduction; 2. Sampling methods; 3. Thermodynamic integration and sampling with constraints; 4. Nonequilibrium methods; 5. Adaptive methods; 6. Selection; Appendix A Most important notation used throughout this book; Bibliography; Index
- Notes:
- Description based upon print version of record.
- Includes bibliographical references and index.
- ISBN:
- 9786613143280
- 9781283143288
- 1283143283
- 9781848162488
- 1848162480
- OCLC:
- 738434095
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