Skip to main content

Thermostat Algorithms for Molecular Dynamics Simulations

Part of the Advances in Polymer Science book series (POLYMER,volume 173)

Abstract

Molecular dynamics simulations rely on integrating the classical (Newtonian) equations of motion for a molecular system and thus, sample a microcanonical (constant-energy) ensemble by default. However, for compatibility with experiment, it is often desirable to sample configurations from a canonical (constant-temperature) ensemble instead. A modification of the basic molecular dynamics scheme with the purpose of maintaining the temperature constant (on average) is called a thermostat algorithm. The present article reviews the various thermostat algorithms proposed to date, their physical basis, their advantages and their shortcomings.

Computer simulation, Molecular dynamics, Canonical ensemble, Thermostat algorithm

Keywords

  • Chem Phys
  • Canonical Ensemble
  • Microcanonical Ensemble
  • Stochastic Force
  • Canonical Distribution

These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

This is a preview of subscription content, access via your institution.

Buying options

Chapter
USD   29.95
Price excludes VAT (USA)
  • DOI: 10.1007/b99427
  • Chapter length: 45 pages
  • Instant PDF download
  • Readable on all devices
  • Own it forever
  • Exclusive offer for individuals only
  • Tax calculation will be finalised during checkout
eBook
USD   299.00
Price excludes VAT (USA)
  • ISBN: 978-3-540-31558-2
  • Instant PDF download
  • Readable on all devices
  • Own it forever
  • Exclusive offer for individuals only
  • Tax calculation will be finalised during checkout
Softcover Book
USD   379.99
Price excludes VAT (USA)
Hardcover Book
USD   349.99
Price excludes VAT (USA)

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Author information

Authors and Affiliations

Authors

Editor information

Editors and Affiliations

Rights and permissions

Reprints and Permissions

About this chapter

Cite this chapter

Hünenberger, P.H. Thermostat Algorithms for Molecular Dynamics Simulations. In: Dr. Holm, C., Prof. Dr. Kremer, K. (eds) Advanced Computer Simulation. Advances in Polymer Science, vol 173. Springer, Berlin, Heidelberg. https://doi.org/10.1007/b99427

Download citation