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January 18, 2008Physical Review Letters3,370 citationsOpen Access

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

ABAlessandro BarducciGBGiovanni BussiMPMichele Parrinello

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Abstract

We 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 an alanine dipeptide free-energy landscape.

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Barducci et al. (2008) studied this question.

synapsesocial.com/papers/69d6bccafca0359822aa82a8https://doi.org/10.1103/physrevlett.100.020603
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