most citedPLUMED: a portable plugin for free-energy calculations with molecular dynamics

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cond-mat.stat-mech2007

Metadynamic sampling of the free energy landscapes of proteins coupled with a Monte Carlo algorithm

F. Marini, C. Camilloni, D. Provasi +2

Metadynamics is a powerful computational tool to obtain the free energy landscape of complex systems. The Monte Carlo algorithm has proven useful to calculate thermodynamic quantit…