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dc.contributor.authorMones, Letif
dc.contributor.authorBernstein, Noam
dc.contributor.authorCsányi, Gábor
dc.date.accessioned2018-12-15T00:30:38Z
dc.date.available2018-12-15T00:30:38Z
dc.date.issued2016-10-11
dc.identifier.issn1549-9618
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/286990
dc.description.abstractPractical free energy reconstruction algorithms involve three separate tasks: biasing, measuring some observable, and finally reconstructing the free energy surface from those measurements. In more than one dimension, adaptive schemes make it possible to explore only relatively low lying regions of the landscape by progressively building up the bias toward the negative of the free energy surface so that free energy barriers are eliminated. Most schemes use the final bias as their best estimate of the free energy surface. We show that large gains in computational efficiency, as measured by the reduction of time to solution, can be obtained by separating the bias used for dynamics from the final free energy reconstruction itself. We find that biasing with metadynamics, measuring a free energy gradient estimator, and reconstructing using Gaussian process regression can give an order of magnitude reduction in computational cost.
dc.format.mediumPrint-Electronic
dc.languageeng
dc.publisherAmerican Chemical Society (ACS)
dc.titleExploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression.
dc.typeArticle
prism.endingPage5110
prism.issueIdentifier10
prism.publicationDate2016
prism.publicationNameJ Chem Theory Comput
prism.startingPage5100
prism.volume12
dc.identifier.doi10.17863/CAM.34299
dcterms.dateAccepted2016-09-05
rioxxterms.versionofrecord10.1021/acs.jctc.6b00553
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2016-10
dc.identifier.eissn1549-9626
rioxxterms.typeJournal Article/Review
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/K014560/1)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/J010847/1)
cam.issuedOnline2016-09-21
rioxxterms.freetoread.startdate2017-10-31


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