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dc.contributor.authorSayer, Thomasen
dc.contributor.authorSprik, Michielen
dc.contributor.authorZhang, Chaoen
dc.date.accessioned2018-12-20T14:15:03Z
dc.date.available2018-12-20T14:15:03Z
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/287282
dc.descriptionGROMACS files and CP2K files, both input and output, required to reproduce the figures of the publication to which these data belong. That is to say classical and ab initio MD trajectories of a polar NaCl (111) slab in contact with NaCl(aq) electrolyte under a plethora of applied field. See readme.txt for detailed breakdown. GROMACS files were run on a local machine, CP2K was run on Archer with 384 cores and/or Beskow with 256 cores, again all such .pbs input files are provided.en
dc.formatGROMACS with modified potential calculation to account for external field in analysis (trivial hack), CP2K (version 5.1 was used)en
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.subjectinterfaces, modelling, computation, theoryen
dc.titleResearch data supporting "Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution"en
dc.typeDataset
dc.identifier.doi10.17863/CAM.34455
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/en
datacite.contributor.supervisorSprik, Michiel
dcterms.format.tar.gzen
dc.contributor.orcidSayer, Thomas [0000-0001-6156-0835]
dc.contributor.orcidSprik, Michiel [0000-0001-7449-3408]
rioxxterms.typeOtheren
pubs.funder-project-idEPSRC (1800796)
datacite.issupplementto.doi10.1063/1.5054843en


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International