Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

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dc.creatorBarducci, Alessandro
dc.creatorBussi, Giovanni
dc.creatorParrinello, Michele
dc.date2008-03-27
dc.date.accessioned2026-07-07T09:29:06Z
dc.date.available2026-07-07T09:29:06Z
dc.descriptionWe present a method for determining the free energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics and canonical sampling as limiting cases. Convergence and errors can be rigorously and easily controlled. The parameters of the simulation can be tuned so as to focus the computational effort only on the physically relevant regions of the order parameter space. The algorithm is tested on the reconstruction of alanine dipeptide free energy landscape.
dc.identifierhttps://arxiv.org/abs/0803.3861
dc.identifierhttp://arxiv.org/abs/0803.3861
dc.identifierA. Barducci, G. Bussi and M. Parrinello, Phys. Rev. Lett. 100, 020603 (2008)
dc.identifierdoi:10.1103/PhysRevLett.100.020603
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/157662
dc.subjectStatistical Mechanics
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleWell-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
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