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dc.contributor.authorWirnsberger, Peter
dc.contributor.authorFrenkel, Daan
dc.contributor.authorDellago, Christoph
dc.date.accessioned2015-09-09T10:30:53Z
dc.date.available2015-09-09T10:30:53Z
dc.date.issued2015-09-09
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/250539
dc.descriptionThis archive contains all the relevant LAMMPS input scripts and C++ source files which are necessary in addition to the LAMMPS (9Dec14) source files for reproducing the main results shown in the publication. The C++ source files are to be compiled with the standard LAMMPS (9Dec14) source files, which are available for download on the LAMMPS homepage. Detailed instructions on how to download and compile LAMMPS with the updated source files can be found in the INSTALL file. The archive also contains a README file which briefly explains all other files. Information on copyrights can be found in the file COPYING.en
dc.descriptionThis record is licensed under a GNU GPLv3 licence.
dc.description.sponsorshipThis work was supported by the EPSRC (grant number EP/I001352/1), DOC Fellowship, Excellence Grant, SFB Vicom project F41, Austrian Academy of Sciences, Federation of Austrian Industry (IV) Carinthia and Austrian Science Fund FWF.en
dc.formatAll files are text files including C++ source and header files (.cpp, .h) and other files with either no extension or .lmp (short for LAMMPS) or .dat (short for data). The source files are to be compiled together with other LAMMPS (9Dec14) source files. The key results shown in the publication can then be reproduced by running the software with the provided input (.lmp) files.en
dc.publisherUniversity of Cambridgeen
dc.subjectnon-equilibrium molecular dynamicsen
dc.subjectNEMDen
dc.subjectheat exchange algorithmen
dc.subjectHEXen
dc.subjectthermal gradienten
dc.titleResearch data supporting "eHEX algorithm - additional LAMMPS source files and example input scripts"en
dc.typeDataseten
dc.rioxxterms.funderEPSRC
dc.rioxxterms.funderDOC Fellowship
dc.rioxxterms.funderExcellence Grant
dc.rioxxterms.funderSFB Vicom project F41
dc.rioxxterms.funderAustrian Academy of Sciences
dc.rioxxterms.funderFederation of Austrian Industry (IV) Carinthia
dc.rioxxterms.funderAustrian Science Fund FWF
dc.rioxxterms.projectidEP/I001352/1
pubs.declined2017-10-11T13:54:38.283+0100
dcterms.formattxt, cpp, h, lmp, dat
dc.contributor.orcidWirnsberger, Peter [0000-0001-5961-5817]
datacite.issupplementto.doi10.1063/1.4931597


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