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Depositordc.contributorLeimkuhler, Benedict
Funderdc.contributor.otherEPSRC - Engineering and Physical Sciences Research Councilen_UK
Time Perioddc.coverage.temporalstart=2014-01-01; end=2016-02-23; scheme=W3C-DTFen
Data Creatordc.creatorMatthews, Charles
Citationdc.identifier.citationMatthews, Charles. (2016). g-BAOAB source files, 2014-2016 [dataset]. University of Edinburgh. School of Mathematics.
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Persistent Identifierdc.identifier.uri
Dataset Description (abstract)dc.description.abstractThe files included here are the code files needed to implement the geodesic integration schemes relevant to the manuscript: "Efficient molecular dynamics using geodesic integration and solvent-solute splitting" (Proceedings of the Royal Society, 2016).en_UK
Publisherdc.publisherUniversity of Edinburgh. School of Mathematicsen_UK
Relation (Is Referenced By)dc.relation.isreferencedby
Relation (Is Referenced By)dc.relation.isreferencedbyLeimkuhler, B & Matthews, C 2016, 'Efficient molecular dynamics using geodesic integration and solvent-solute splitting' Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, vol 472, no. 2189, 20160138. DOI: 10.1098/rspa.2016.0138
Rightsdc.rightsCreative Commons Attribution 4.0 International Public Licenseen
Subjectdc.subjectmolecular dynamics sampling algorithmsen_UK
Subjectdc.subjectgeodesic integratorsen_UK
Subjectdc.subjectconstrained Langevin dynamicsen_UK
Subjectdc.subjectergodic samplingen_UK
Subject Classificationdc.subject.classificationPhysical Sciencesen_UK
Titledc.titleg-BAOAB source filesen_UK

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