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

      Author(s): , ,
      Publication date (Electronic):
      Journal: Physical Review Letters
      Publisher: American Physical Society (APS)

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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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          Efficient, multiple-range random walk algorithm to calculate the density of states.

          Fugao Wang, D. Landau (2001)
          We present a new Monte Carlo algorithm that produces results of high accuracy with reduced simulational effort. Independent random walks are performed (concurrently or serially) in different, restricted ranges of energy, and the resultant density of states is modified continuously to produce locally flat histograms. This method permits us to directly access the free energy and entropy, is independent of temperature, and is efficient for the study of both 1st order and 2nd order phase transitions. It should also be useful for the study of complex systems with a rough energy landscape.
          Article 0 comments Cited 254 times – based on 0 reviews     Review now
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            Calculating free energies using average force

            Eric Darve, Andrew Pohorille (2001)
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              String method in collective variables: minimum free energy paths and isocommittor surfaces.

              Luca Maragliano, Alexander Fischer, Eric Vanden-Eijnden … (2006)
              A computational technique is proposed which combines the string method with a sampling technique to determine minimum free energy paths. The technique only requires to compute the mean force and another conditional expectation locally along the string, and therefore can be applied even if the number of collective variables kept in the free energy calculation is large. This is in contrast with other free energy sampling techniques which aim at mapping the full free energy landscape and whose cost increases exponentially with the number of collective variables kept in the free energy. Provided that the number of collective variables is large enough, the new technique captures the mechanism of transition in that it allows to determine the committor function for the reaction and, in particular, the transition state region. The new technique is illustrated on the example of alanine dipeptide, in which we compute the minimum free energy path for the isomerization transition using either two or four dihedral angles as collective variables. It is shown that the mechanism of transition can be captured using the four dihedral angles, but it cannot be captured using only two of them.
              Article 0 comments Cited 183 times – based on 0 reviews     Review now
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                Author and article information

                Journal
                Journal ID (publisher-id): PRLTAO
                Title: Physical Review Letters
                Abbreviated Title: Phys. Rev. Lett.
                Publisher: American Physical Society (APS)
                ISSN (Print): 0031-9007
                ISSN (Electronic): 1079-7114
                Publication date Created: January 2008
                Publication date (Electronic): January 18 2008
                Volume: 100
                Issue: 2
                Article
                DOI: 10.1103/PhysRevLett.100.020603
                PubMed ID: 18232845
                SO-VID: 71bc9e7a-0bcd-432f-acd6-fc284fb2feb2
                Copyright © © 2008
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                http://link.aps.org/licenses/aps-default-license

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