Adaptively Biased Molecular Dynamics for Free Energy Calculations

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dc.creatorBabin, Volodymyr
dc.creatorRoland, Christopher
dc.creatorSagui, Celeste
dc.date2007-08-03
dc.date2008-01-24
dc.date.accessioned2026-07-07T09:32:34Z
dc.date.available2026-07-07T09:32:34Z
dc.descriptionWe present an Adaptively Biased Molecular Dynamics (ABMD) method for the computation of the free energy surface of a reaction coordinate using non-equilibrium dynamics. The ABMD method belongs to the general category of umbrella sampling methods with an evolving biasing potential, and is inspired by the metadynamics method. The ABMD method has several useful features, including a small number of control parameters, and an $O(t)$ numerical cost with molecular dynamics time $t$. The ABMD method naturally allows for extensions based on multiple walkers and replica exchange, where different replicas can have different temperatures and/or collective variables. This is beneficial not only in terms of the speed and accuracy of a calculation, but also in terms of the amount of useful information that may be obtained from a given simulation. The workings of the ABMD method are illustrated via a study of the folding of the Ace-GGPGGG-Nme peptide in a gaseous and solvated environment.
dc.descriptionRevised version to appear in Journal of Chemical Physics
dc.identifierhttps://arxiv.org/abs/0708.0453
dc.identifierhttp://arxiv.org/abs/0708.0453
dc.identifierJ. Chem. Phys. 128, 134101 (2008)
dc.identifierdoi:10.1063/1.2844595
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/158820
dc.subjectMaterials Science
dc.subjectOther Condensed Matter
dc.titleAdaptively Biased Molecular Dynamics for Free Energy Calculations
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