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

Orion Archer Cohen, Hugo Macdermott-Opeskin, Lauren Lee, Tingzheng Hou, Kara D. Fong, Ryan Kingsbury, Jingyang Wang, Kristin A. Persson. SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations. J. Open Source Software, 8(83):5183, March 2023. [doi]

Abstract

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