Thermostat Algorithms for Molecular Dynamics Simulations

  • Philippe H. Hünenberger
Chapter
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

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Authors and Affiliations

  • Philippe H. Hünenberger
    • 1
  1. 1.Laboratorium für Physikalische Chemie, ETH Zürich, CH-8093 Zürich, Switzerland phil@igc.phys.chem.ethz.ch 

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