{ "cells": [ { "cell_type": "markdown", "metadata": { "collapsed": true }, "source": [ "## Getting Started\n", "\n", "Solvation analysis makes it easy to rapidly understand the solvation structure of a solution. Solvation analysis is powered by [MDAnalysis](https://www.mdanalysis.org/), it's recommended that you understand MDAnalysis [universes](https://userguide.mdanalysis.org/stable/universe.html), [atom groups](https://userguide.mdanalysis.org/stable/atomgroup.html), and [atom selection language](https://userguide.mdanalysis.org/stable/selections.html) before getting started. After that, move on to the tutorials, these explain the basic usage of solvation-analysis and its core features. If you prefer learning-by-doing, all tutorials are available as Jupyter Notebooks on [GitHub](https://github.com/MDAnalysis/solvation-analysis/tree/main/docs/tutorials).\n", "\n", "Tutorials:\n", "\n", "- The Basics: create and analyze a `Solute`\n", "- Multi Atom Solutes: generalize to solutes with many atoms\n", "- Visualization: use `nglview` to visualize structures\n", "- Residence and Networking: calculate residence times and solute-solvent networks\n", "- Plotting and Comparing: generate illustrative plots of solvation properties\n", "- RDF Fitting: See how solvation-analysis finds solvation cutoffs\n", "\n", "For a full catalog of the properties calculated, read through the API documentation. Solvation-analysis is a powerful tool that calculates a wide range of properties, but it will take some time to master. If you ever have any questions, or encounter any bugs, please raise an issue on [GitHub](https://github.com/MDAnalysis/solvation-analysis).\n" ] } ], "metadata": { "kernelspec": { "name": "solvation_analysis", "language": "python", "display_name": "solvation_analysis" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 2 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython2", "version": "2.7.6" } }, "nbformat": 4, "nbformat_minor": 0 }