solvation-analysis 0.4.0

A toolkit to analyze solvation structure in molecular dynamics trajectories.

SolvationAnalysis

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Solvation analysis implements a robust, cohesive, and fast set of methods for analyzing the solvation structure of a liquid. It integrates with MDAnalysis to seamlessly calculate, query, and visualize solvation information.

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

Solvation Analysis Summarized

Visualization

With just a few lines of code, solvation analysis can calculate detailed properties within and between solvent systems. A few examples are shown below.

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.

Solvation Analysis uses pre-commit for linting. Make sure to install the pre-commit hooks if you are working on a contribution.

Citation

This work is described in JOSS, please cite it if you make use of this package in published work.

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Project based on the Computational Molecular Science Python Cookiecutter version 1.5.