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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 interested in molecular dynamics.
Sample Chapter(s)
Chapter 1: Introduction (481 KB)
The subdirectory 'codes' illustrates the algorithms presented in the volume (262 KB)
Contents:
- Sampling Methods
- Thermodynamic Integration and Sampling with Constraints
- Nonequilibrium Methods
- Adaptive Methods
- Selection
Readership: Graduate students and researchers in applied mathematics, computational physics and computational chemistry.
