SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations

Abstract

The macroscopic behavior of matter is determined by the microscopic arrangement of atoms, but this arrangement is often difficult or impossible to observe experimentally. Instead, researchers use simulation techniques like molecular dynamics to probe the microscopic structure and dynamics of everything from proteins to battery electrolytes. SolvationAnalysis extracts solvation information from completed molecular dynamics simulations, letting researchers access key solvation structure statistics with minimal effort and accelerating scientific research.