Molecular dynamics studies of liquid solvation structures often replicate established analyses on novel systems. For example, in electrolyte systems, it is common to calculate coordination numbers, radial distribution functions, solute dissociation, cluster speciation, and several other solvation properties. In principle, these analyses are highly similar across a diversity of systems. In practice, many highly specialized bespoke tools have sprung up to address the same software problem. Enter Solvation Analysis, which is a Python package that offers an easy-to-use and interactive interface for computing a wide variety of solvation properties. By building on top of the MDAnalysis and pandas packages, it can efficiently process output from a wide variety of Molecular Dynamics applications. When paired with high-throughput infrastructure, Solvation Analysis becomes a powerful tool for understanding and comparing solvation in a wide variety of systems.

An open-source python toolkit for interactive and high-throughput analysis of liquid solvation structures

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.