Research data and source code supporting "Non-equilibrium simulations of thermally induced electric fields in water"
Repository URI
Repository DOI
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Type
Dataset
Change log
Authors
Fijan, Domagoj
Šarić, Anđela
Neumann, Martin
Dellago, Christoph
Description
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.
Version
Software / Usage instructions
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.
Keywords
non-equilibrium molecular dynamics, NEMD, thermo-polarisation effect, Ewald summation, Wolf method
Publisher
University of Cambridge
Rights
Sponsorship
Austrian Academy of Sciences
Federation of Austrian Industry (IV) Carinthia
University of Zagreb
Erasmus SMP
Human Frontier Science Program
Emmanuel College
Austrian Science Fund FWF
Federation of Austrian Industry (IV) Carinthia
University of Zagreb
Erasmus SMP
Human Frontier Science Program
Emmanuel College
Austrian Science Fund FWF