Getting Started

Solvation analysis makes it easy to rapidly understand the solvation structure of a solution. Solvation analysis is powered by MDAnalysis, it’s recommended that you understand MDAnalysis universes, atom groups, and atom selection language 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.

Tutorials:

• The Basics: create and analyze a Solute

• Multi Atom Solutes: generalize to solutes with many atoms

• Visualization: use nglview to visualize structures

• Residence and Networking: calculate residence times and solute-solvent networks

• RDF Fitting: See how solvation-analysis finds solvation cutoffs

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.