Well-tempered metadynamics: a smoothly converging and tunable free-energy method.
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.
Barducci
Alessandro
A
Museo Storico della Fisica e Centro Studi e Ricerche Enrico Fermi, Compendio Viminale, 00184 Roma, Italy.
Bussi
Giovanni
G
Parrinello
Michele
M