Andersen thermostat

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The Andersen thermostat (Ref. 1) should only be used for time-independent properties. Dynamic properties, such as the diffusion, should not be calculated if the system is thermostated using the Andersen algorithm (Ref. 2)

See also

References

  1. Hans C. Andersen "Molecular dynamics simulations at constant pressure and/or temperature", Journal of Chemical Physics 72 pp. 2384-2393 (1980)
  2. H. Tanaka, Koichiro Nakanishi, and Nobuatsu Watanabe "Constant temperature molecular dynamics calculation on Lennard-Jones fluid and its application to water", Journal of Chemical Physics 78 pp. 2626-2634 (1983)