Stochastic Dynamics with Correct Sampling for Constrained Systems

In this paper we discuss thermostatting using stochastic methods for molecular simulations where constraints are present. For so-called impulsive thermostats, like the Andersen thermostat, the equilibrium temperature will differ significantly from the imposed temperature when a limited number of par...

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Veröffentlicht in:	Journal of chemical theory and computation 2014-10, Vol.10 (10), p.4208-4220
Hauptverfasser:	Peters, E. A. J. F, Goga, N, Berendsen, H. J. C
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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