A Time-Independent Free Energy Estimator for Metadynamics

Metadynamics is a powerful and well-established enhanced sampling method for exploring and quantifying free energy surfaces of complex systems as a function of appropriately chosen variables. In the limit of long simulation time, metadynamics converges to the exact free energy surface plus a time-de...

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Veröffentlicht in:	The journal of physical chemistry. B 2015-01, Vol.119 (3), p.736-742
Hauptverfasser:	Tiwary, Pratyush, Parrinello, Michele
Format:	Artikel
Sprache:	eng
Schlagworte:	Complex systems Constants Estimators Free energy Mathematical analysis Physical chemistry Simulation Time dependence
Online-Zugang:	Volltext
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