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 conda-forge can be installed with pip or conda:
pip install solvation-analysis
# or
conda install -c conda-forge 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.
Citation
This work is described in JOSS, please cite it if you make use of this package in published work.
Project based on the Computational Molecular Science Python Cookiecutter version 1.5.
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