SolvationAnalysis Published in JOSS

We’re happy to announce that the SolvationAnalysis Python package is now published in the Journal of Open Source Software (JOSS):

Orion Archer Cohen, Hugo Macdermott-Opeskin, Lauren Lee, Tingzheng Hou, Kara D. Fong, Ryan Kingsbury, Jingyang Wang, and Kristin A. Persson, (2023). SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations. Journal of Open Source Software, 8(84), 5183,

Originally developed by @orionarcher as a GSoC 2021 project, SolvationAnalysis builds on MDAnalysis and pandas to make analyzing solvation structure much, much easier. With a few lines of code, you can extract key solvation properties from any molecular dynamics simulation. With a few more, you can visualize solvation trends within and between different solutions. Further, SolvationAnalysis is designed with extensibility in mind, exposing a core representation of solvation that users can use for brand new analyses. To get started with using SolvationAnalysis in your workflow, check out the documentation and tutorials.

SolvationAnalysis summary figure