Research data and source code supporting "Non-equilibrium simulations of thermally induced electric fields in water"
University of Cambridge
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Wirnsberger, P., Fijan, D., Šarić, A., Neumann, M., Dellago, C., & Frenkel, D. (2016). Research data and source code supporting "Non-equilibrium simulations of thermally induced electric fields in water" [Dataset]. https://doi.org/10.17863/CAM.118
The archive contains a LAMMPS input script, equilibrated structures, and C++ source files to reproduce the temperature and density profiles shown in the publication, as well as the discrete NEMD trajectory for further post-processing. The updated C++ source files can be compiled with LAMMPS (9Dec14), which is freely available for download on the LAMMPS homepage. Detailed download and installation instructions for LINUX can be found in the INSTALL file. The archive also contains a README file with a brief summary. Information on copyrights can be found in the file COPYING. This record is licensed under a GNU GPLv3 licence.
The provided C++ source files can be compiled with LAMMPS (9Dec14), which is freely available for download. In addition, we provide an input script and equilibrated steady-state structures to reproduce the full NEMD production run.
non-equilibrium molecular dynamics, NEMD, thermo-polarisation effect, Ewald summation, Wolf method
Related publication: http://dx.doi.org/10.1063/1.4931597
Related dataset: https://www.repository.cam.ac.uk/handle/1810/250539
Publication Reference: https://www.repository.cam.ac.uk/handle/1810/256325
EPSRC (Grant ID: EP/I001352/1)
Austrian Academy of Sciences
Federation of Austrian Industry (IV) Carinthia
University of Zagreb
Human Frontier Science Program
Austrian Science Fund FWF
This record's DOI: https://doi.org/10.17863/CAM.118
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