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mdFoam+ : advanced molecular dynamics in OpenFOAM
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Longshaw, S. M., Borg, M. K., Ramisetti, S. B., Zhang, J., Lockerby, Duncan A., Emerson, D. R. and Reese, J. M. (2018) mdFoam+ : advanced molecular dynamics in OpenFOAM. Computer Physics Communications, 224 . pp. 1-21. doi:10.1016/j.cpc.2017.09.029 ISSN 0010-4655.
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Official URL: https://doi.org/10.1016/j.cpc.2017.09.029
Abstract
This paper introduces mdFoam+, which is an MPI parallelised molecular dynamics (MD) solver implemented entirely within the OpenFOAM software framework. It is open-source and released under the same GNU General Public License (GPL) as OpenFOAM. The source code is released as a publicly open software repository that includes detailed documentation and tutorial cases. Since mdFoam+ is designed entirely within the OpenFOAM C++ object-oriented framework, it inherits a number of key features. The code is designed for extensibility and flexibility, so it is aimed first and foremost as an MD research tool, in which new models and test cases can be developed and tested rapidly. Implementing mdFoam+ in OpenFOAM also enables easier development of hybrid methods that couple MD with continuum-based solvers. Setting up MD cases follows the standard OpenFOAM format, as mdFoam+ also relies upon the OpenFOAM dictionary-based directory structure. This ensures that useful pre- and post-processing capabilities provided by OpenFOAM remain available even though the fully Lagrangian nature of an MD simulation is not typical of most OpenFOAM applications. Results show that mdFoam+ compares well to another well-known MD code (e.g. LAMMPS) in terms of benchmark problems, although it also has additional functionality that does not exist in other open-source MD codes.
Item Type: | Journal Article | |||||||||||||||
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Subjects: | Q Science > Q Science (General) Q Science > QC Physics |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Molecular dynamics -- Simulation methods -- Software, Computational fluid dynamics, Open source software, Object-oriented methods (Computer science) | |||||||||||||||
Journal or Publication Title: | Computer Physics Communications | |||||||||||||||
Publisher: | Elsevier Science BV | |||||||||||||||
ISSN: | 0010-4655 | |||||||||||||||
Official Date: | March 2018 | |||||||||||||||
Dates: |
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Volume: | 224 | |||||||||||||||
Page Range: | pp. 1-21 | |||||||||||||||
DOI: | 10.1016/j.cpc.2017.09.029 | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||
Date of first compliant deposit: | 19 October 2017 | |||||||||||||||
Date of first compliant Open Access: | 20 March 2018 | |||||||||||||||
RIOXX Funder/Project Grant: |
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