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New observations regarding deterministic, time-reversible thermostats and Gausss principle of least constraint

Bright, Joanne Nicole; Evans, Denis; Searles, Debra


Deterministic thermostats are frequently employed in nonequilibrium molecular dynamics simulations in order to remove the heat produced irreversibly over the course of such simulations. The simplest thermostat is the Gaussian thermostat, which satisfies Gauss's principle of least constraint and fixes the peculiar kinetic energy. There are of course infinitely many ways to thermostat systems, e.g., by fixing ∑i ∫ pi ∫μ+1. In the present paper we provide, for the first time, convincing arguments...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
Source: Journal of Chemical Physics
DOI: 10.1063/1.1900724


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