Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles

The authors propose explicit symplectic integrators of molecular dynamics (MD) algorithms for rigid-body molecules in the canonical and isobaric-isothermal ensembles. They also present a symplectic algorithm in the constant normal pressure and lateral surface area ensemble and that combined with the...

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Veröffentlicht in:	The Journal of chemical physics 2007-02, Vol.126 (8), p.084103-084103
Hauptverfasser:	Okumura, Hisashi, Itoh, Satoru G, Okamoto, Yuko
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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