diff --git a/README.md b/README.md index e210f3cf..d23e573b 100644 --- a/README.md +++ b/README.md @@ -15,11 +15,11 @@ 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](https://www.mdanalysis.org/), 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! +for analyzing the solvation structure of a liquid. It integrates with +[MDAnalysis](https://www.mdanalysis.org/) to seamlessly calculate, query, +and visualize solvation information. +![summary](docs/tutorials/images/summary_figure.png) Find documentation and tutorials on [readthedocs]. @@ -35,6 +35,19 @@ pip install solvation-analysis conda install -c conda-forge solvation_analysis ``` +### Select Features + +With just a few lines of code, solvation analysis can calculate detailed +properties within and between solvent systems. A few examples are shown below. + +![solvation_analysis.plotting.compare_coordination_numbers](docs/tutorials/images/coordination_plot.png) + +![solvation_analysis.plotting.plot_speciation](docs/tutorials/images/speciation_plot.png) + +![solvation_analysis.plotting.plot_rdfs](docs/tutorials/images/rdf_plot.png) + +```python + ### Contributing Contributions, both issues and PRs, are welcome. If you'd like to contribute, we ask that you diff --git a/docs/tutorials/images/coordination_plot.png b/docs/tutorials/images/coordination_plot.png new file mode 100644 index 00000000..0170a192 Binary files /dev/null and b/docs/tutorials/images/coordination_plot.png differ diff --git a/docs/tutorials/images/rdf_plot.png b/docs/tutorials/images/rdf_plot.png new file mode 100644 index 00000000..6dde788c Binary files /dev/null and b/docs/tutorials/images/rdf_plot.png differ diff --git a/docs/tutorials/images/speciation_plot.png b/docs/tutorials/images/speciation_plot.png new file mode 100644 index 00000000..641a93ff Binary files /dev/null and b/docs/tutorials/images/speciation_plot.png differ diff --git a/docs/tutorials/images/summary_figure.png b/docs/tutorials/images/summary_figure.png new file mode 100644 index 00000000..aaceb248 Binary files /dev/null and b/docs/tutorials/images/summary_figure.png differ