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.

Well-tempered metadynamics: A smoothly converging and tunable free-energy method / Barducci, A.; Bussi, G.; Parrinello, M.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 100:2(2008), pp. 020603.1-020603.4. [10.1103/PhysRevLett.100.020603]

Well-tempered metadynamics: A smoothly converging and tunable free-energy method

Bussi, G.;
2008-01-01

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.
2008
100
2
1
4
020603
https://arxiv.org/abs/0803.3861
Barducci, A.; Bussi, G.; Parrinello, M.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16783
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