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Transport Properties Computed by Linear Response through Weak Coupling to a Bath

  • H. J. C. Berendsen
Chapter
Part of the NATO ASI Series book series (NSSE, volume 205)

Abstract

In molecular dynamics simulations weak coupling to an external bath can be easily accomplished and provides a means to impose gradients on the system with a minimal local disturbance. The system response can be measured, either dynamically or in a steady state, and transport properties can be derived from this response. The theory connecting microscopic response with transport properties is outlined for the cases of thermal conductivity, viscosity and diffusion.

Keywords

Friction Coefficient Frictional Force Velocity Difference Energy Fluctuation Total Heat Flow 
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.

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References

  1. 1.
    H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, and J.R. Haak, J. Chem. Phys. 81 (1984) 3684–3690ADSCrossRefGoogle Scholar
  2. GROningen MOlecular Simulation Package, by W.F. van Gunsteren and H.J.C. Berendsen, available from BIOMOS bv, Nijenborgh 16, 9747 AG GRONINGEN, the NetherlandsGoogle Scholar
  3. 3.
    T. Schneider and E. Stoll, Phys. Rev. B 13 (1976) 1216ADSGoogle Scholar

Copyright information

© Springer Science+Business Media Dordrecht 1991

Authors and Affiliations

  • H. J. C. Berendsen
    • 1
  1. 1.Laboratory of Physical ChemistryBIOSON Research Institute, University of GroningenGroningenthe Netherlands

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