2012
DOI: 10.1021/ct3002464
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Metadynamics with Adaptive Gaussians

Abstract: Metadynamics is an established sampling method aimed at reconstructing the free-energy surface relative to a set of appropriately chosen collective variables. In standard metadynamics, the free-energy surface is filled by the addition of Gaussian potentials of preassigned and typically diagonal covariance. Asymptotically the free-energy surface is proportional to the bias deposited. Here, we consider the possibility of using Gaussians whose variance is adjusted on the fly to the local properties of the free-en… Show more

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Cited by 267 publications
(356 citation statements)
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“…Importantly, it is possible to recover equilibrium Boltzmann statistics of unbiased collective variables from samples drawn throughout a well-tempered metadynamics trajectory [150]; it does not seem clear that one can do this from an ABF trajectory. Finally, it is possible to tune the shape of the Gaussians on the fly using schemes based on the geometric compression of the phase space or on the variance of the CVs [151].…”
Section: Metadynamicsmentioning
confidence: 99%
“…Importantly, it is possible to recover equilibrium Boltzmann statistics of unbiased collective variables from samples drawn throughout a well-tempered metadynamics trajectory [150]; it does not seem clear that one can do this from an ABF trajectory. Finally, it is possible to tune the shape of the Gaussians on the fly using schemes based on the geometric compression of the phase space or on the variance of the CVs [151].…”
Section: Metadynamicsmentioning
confidence: 99%
“…In WT-MTD, quasi-stationary limit can be thought to be achieved when bias is growing slowly and uniformly in the domain of s 2 of our interest. The bias divergence law [28] proves that c h (t) ∝ ln(t)…”
Section: Reweighting Scheme In Ws-mtdmentioning
confidence: 99%
“…By introducing a height-reduction scheme for the Gaussian kernels [24] similar statements should be available for MD methods. A more recent development in the metadynamics community concerns adaptive Gaussians [25], where the form of the update to the bias potential depends on local properties of the underlying free-energy surface. Similar ideas of applying different entropy updates in Wang-Landau simulations have circulated [26] and an ad-hoc method for nonuniform binning of energy levels has been recently and independently implemented [27].…”
Section: Resultsmentioning
confidence: 99%