Molecular Dynamics

With Deterministic and Stochastic Numerical Methods

  • Ben Leimkuhler
  • Charles Matthews

Part of the Interdisciplinary Applied Mathematics book series (IAM, volume 39)

Table of contents

  1. Front Matter
    Pages i-xxii
  2. Ben Leimkuhler, Charles Matthews
    Pages 1-51
  3. Ben Leimkuhler, Charles Matthews
    Pages 53-96
  4. Ben Leimkuhler, Charles Matthews
    Pages 97-138
  5. Ben Leimkuhler, Charles Matthews
    Pages 139-177
  6. Ben Leimkuhler, Charles Matthews
    Pages 179-210
  7. Ben Leimkuhler, Charles Matthews
    Pages 211-260
  8. Ben Leimkuhler, Charles Matthews
    Pages 261-328
  9. Ben Leimkuhler, Charles Matthews
    Pages 329-401
  10. Back Matter
    Pages 403-443

About this book


This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications. 

Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping, and the dissipative particle dynamics method. 


65C20,65P10,65Z05,82C31,82C05,82B80 biomolecular simulation computational physics materials modelling molecular dynamics theoretical chemistry

Authors and affiliations

  • Ben Leimkuhler
    • 1
  • Charles Matthews
    • 2
  1. 1.University of Edinburgh School of MathematicsEdinburghUnited Kingdom
  2. 2.Gordon Center for Integrative ScienceUniversity of ChicagoChicagoUSA

Bibliographic information

  • DOI
  • Copyright Information Springer International Publishing Switzerland 2015
  • Publisher Name Springer, Cham
  • eBook Packages Mathematics and Statistics
  • Print ISBN 978-3-319-16374-1
  • Online ISBN 978-3-319-16375-8
  • Series Print ISSN 0939-6047
  • Series Online ISSN 2196-9973
  • Buy this book on publisher's site