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Thermostat Algorithms for Molecular Dynamics Simulations

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


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


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

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  • DOI: 10.1007/b99427
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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.

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