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Depositordc.contributorTrstanova, Zofia
Funderdc.contributor.otherEPSRC - Engineering and Physical Sciences Research Councilen_UK
Data Creatordc.creatorMartinsson, Anton
Data Creatordc.creatorTrstanova, Zofia
Date Accessioneddc.date.accessioned2019-01-29T15:35:54Z
Date Availabledc.date.available2019-01-29T15:35:54Z
Citationdc.identifier.citationMartinsson, Anton; Trstanova, Zofia. (2019). ISST Deca-Alanine, [dataset]. University of Edinburgh. School of Mathematics. https://doi.org/10.7488/ds/2491.en
Persistent Identifierdc.identifier.urihttp://hdl.handle.net/10283/3251
Persistent Identifierdc.identifier.urihttps://doi.org/10.7488/ds/2491
Dataset Description (abstract)dc.description.abstractThis dataset contains a deca-alanine trajectory analysed in paper "Local and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems" by Trstanova et.al. 2019. The trajectory was obtained using an implementation of the Infinite Switch Simulated Tempering method (Martinsson et. al 2018) within the MIST library with GROMACS.en_UK
Dataset Description (TOC)dc.description.tableofcontentsSee GROMACS file format http://manual.gromacs.org/documentation/2016/user-guide/file-formats.html The ISST weights are in isst.out.en_UK
Languagedc.language.isoengen_UK
Publisherdc.publisherUniversity of Edinburgh. School of Mathematicsen_UK
Relation (Is Referenced By)dc.relation.isreferencedbyLocal and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems, Trstanova, Leimkuhler, Lelievre, 2019en_UK
Rightsdc.rightsCreative Commons Attribution 4.0 International Public Licenseen
Subjectdc.subjectdeca-alanineen_UK
Subjectdc.subjectalanine-12en_UK
Subjectdc.subjectinfinite switch simulated temperingen_UK
Subjectdc.subjectdiffusion-maps analysisen_UK
Subjectdc.subjectenhanced samplingen_UK
Subjectdc.subjectmolecular dynamicsen_UK
Subject Classificationdc.subject.classificationPhysical Sciences::Computational Physicsen_UK
Titledc.titleISST Deca-Alanineen_UK
Alternative Titledc.title.alternativeInfinite Switch Simulated Tempering trajectoryen_UK
Typedc.typedataseten_UK

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