mdanalysis¶
Description¶
MDAnalysis is an object-oriented python toolkit to analyze molecular dynamics trajectories
Environment Modules¶
Run module spider mdanalysis to find out what environment modules are available for this application.
Environment Variables¶
- HPC_MDANALYSIS_DIR - installation directory
- HPC_MDANALYSIS_BIN - executable directory
Citation¶
If you publish research that uses mdanalysis you have to cite it as follows:
- N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein. MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. J. Comput. Chem. 32 (2011), 2319–2327. http://doi.org/10.1002/jcc.21787
- R. J. Gowers, M. Linke, J. Barnoud, T. J. E. Reddy, M. N. Melo, S. L. Seyler, D. L. Dotson, J. Domanski, S. Buchoux, I. M. Kenney, and O. Beckstein. MDAnalysis: A Python package for the rapid analysis of molecular dynamics simulations. In S. Benthall and S. Rostrup, editors, Proceedings of the 15th Python in Science Conference, pages 98-105, Austin, TX, 2016. SciPy. http://doi.org/10.25080/Majora-629e541a-00e
MDAnalysis also contains specific algorithms and whole analysis modules whose algorithms have also been published in the scientific literature. Please make sure to also reference the corresponding Citations for Included Algorithms and Modules in published work.
Categories¶
physics, biology