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

dc.contributor.author	Holzmann, Nicole
dc.contributor.author	Bernasconi, Leonardo
dc.contributor.funder	UK HPC Materials Chemistry Consortium	en_GB
dc.contributor.funder	EPSRC Service Level Agreement	en_GB
dc.date.accessioned	2018-09-26T13:17:39Z
dc.date.available	2018-09-26T13:17:39Z
dc.date.issued	2018
dc.description.abstract	This 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.sponsorship	EP/L000202	en_GB
dc.identifier.uri	http://purl.org/net/edata/handle/edata/742
dc.identifier.uri	http://dx.doi.org/10.5286/edata/719
dc.language.iso	en	en_GB
dc.rights	Creative Commons Attribution 4.0 International
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/
dc.subject.other	AIMD	en_GB
dc.subject.other	RAL Technical Report	en_GB
dc.subject.other	EPSR	en_GB
dc.subject.other	Aqueous Solutions	en_GB
dc.subject.other	CP2K	en_GB
dc.title	Supplementary data to RAL Technical Report "Ab initio interpretation of neutron scattering data for aqueous solutions"	en_GB
dc.type	Collection	en_GB

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Name:: gasphase_opt_resp_cp2k.SCARFscript
Size:: 313 B
Format:: Unknown data format
Description:: 2.1.1 CP2K geometry optimisation - SCARF submission script for CP2K geometry optimisation

Name:: gasphase_opt_resp_cp2k.input
Size:: 3.61 KB
Format:: Unknown data format
Description:: 2.1.1 CP2K geometry optimisation - example CP2K input for geometry optimisation

Name:: gasphase_opt_resp_cp2k.output
Size:: 351.79 KB
Format:: Unknown data format
Description:: 2.1.1 CP2K geometry optimisation - example CP2K output for geometry optimisation

Name:: gasphase_sp_resp_cp2k.SCARFscript
Size:: 311 B
Format:: Unknown data format
Description:: 2.1.1 CP2K geometry optimisation - SCARF submission script for CP2K single point calculation for RESP charges

Name:: gasphase_sp_resp_cp2k.input
Size:: 3.53 KB
Format:: Unknown data format
Description:: 2.1.1 CP2K geometry optimisation - example CP2K input of single point calculation for RESP charges

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