Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization

Coarse-grained models are becoming a competitive alternative for modeling processes that occur over time and length scales beyond the reach of fully atomistic molecular simulations. Ideally, coarse-grained models should not only achieve high computational efficiency but also provide accurate predict...

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Veröffentlicht in:	Journal of chemical theory and computation 2014-09, Vol.10 (9), p.4104-4120
Hauptverfasser:	Lu, Jibao, Qiu, Yuqing, Baron, Riccardo, Molinero, Valeria
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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