Supplementary data to RAL Technical Report "Ab initio interpretation of neutron scattering data for aqueous solutions"

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dc.contributor.authorHolzmann, Nicole
dc.contributor.authorBernasconi, Leonardo
dc.contributor.funderUK HPC Materials Chemistry Consortiumen_GB
dc.contributor.funderEPSRC Service Level Agreementen_GB
dc.date.accessioned2018-09-26T13:17:39Z
dc.date.available2018-09-26T13:17:39Z
dc.date.issued2018
dc.description.abstractThis dataset contains a collection of scripts, input and output files as supplementary data to the RAL Technical Report "Ab initio interpretation of neutron scattering data for aqueous solutions". The Technical Report aims to enable the reader to carry out AIMD (ab inito molecular dynamics) simulations from freely accessible Software and to compare the results with EPSR data based on neutron scattering experiments. The data stored contains example input files for some of these programs and also some scripts for the processing, conversion and analysis of simulation data.en_GB
dc.description.sponsorshipEP/L000202en_GB
dc.identifier.urihttp://purl.org/net/edata/handle/edata/742
dc.identifier.urihttp://dx.doi.org/10.5286/edata/719
dc.language.isoenen_GB
dc.rightsCreative Commons Attribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subject.otherAIMDen_GB
dc.subject.otherRAL Technical Reporten_GB
dc.subject.otherEPSRen_GB
dc.subject.otherAqueous Solutionsen_GB
dc.subject.otherCP2Ken_GB
dc.titleSupplementary data to RAL Technical Report "Ab initio interpretation of neutron scattering data for aqueous solutions"en_GB
dc.typeCollectionen_GB
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2.1.1 CP2K geometry optimisation - SCARF submission script for CP2K geometry optimisation
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2.1.1 CP2K geometry optimisation - example CP2K input for geometry optimisation
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2.1.1 CP2K geometry optimisation - example CP2K output for geometry optimisation
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2.1.1 CP2K geometry optimisation - SCARF submission script for CP2K single point calculation for RESP charges
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