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
- Hans C. Andersen "Molecular dynamics simulations at constant pressure and/or temperature", Journal of Chemical Physics 72 pp. 2384-2393 (1980)
- 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)