Research data supporting "eHEX algorithm - additional LAMMPS source files and example input scripts"
University of Cambridge
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Wirnsberger, P., Frenkel, D., & Dellago, C. (2015). Research data supporting "eHEX algorithm - additional LAMMPS source files and example input scripts" [Dataset]. https://www.repository.cam.ac.uk/handle/1810/250539
This 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.
This record is licensed under a GNU GPLv3 licence.
All 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.
non-equilibrium molecular dynamics, NEMD, heat exchange algorithm, HEX, thermal gradient
Publication Reference: https://doi.org/10.1063/1.4931597
This 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.
This record's URL: https://www.repository.cam.ac.uk/handle/1810/250539