A toolkit to analyze solvation structure in molecular dynamics trajectories.
Project description
SolvationAnalysis
Solvation analysis implements a robust, cohesive, and fast set of methods for analyzing the solvation structure of a liquid. It seamlessly integrates with MDAnalysis, making use of the core AtomGroup and Universe data structures to parse solvation information. If you are interested in understanding the solvation structure of a liquid, this package is for you!
Find documentation and tutorials on readthedocs.
Installing SolvationAnalysis
SolvationAnalysis is available on PyPI and can be installed with pip:
pip install solvation-analysis
Contributing
Contributions, both issues and PRs, are welcome. If you'd like to contribute, we ask that you follow the community guidelines outlined in the MDAnalysis Code of Conduct.
Acknowledgements
Google Summer of Code and the MDAnalysis team provided funding and support for this project.
Main development by @orioncohen, with mentorship from @richardjgowers, @IAlibay, @hmacdope, and @htz1992213.
Project based on the Computational Molecular Science Python Cookiecutter version 1.5.
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