SolvationAnalysis: A Python toolkit for understandingliquid solvation structure in classical molecular dynamicssimulations
Orion Cohen, Hugo MacDermott-Opeskin, Lauren Lee, Tingzheng Hou, Kara D. Fong, Ryan Kingsbury, Jingyang Wang, Kristin A. Persson
Abstract
Cohen et al., (2023). SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations. Journal of Open Source Software, 8(84), 5183, https://doi.org/10.21105/joss.05183
Topics & Concepts
Python (programming language)SolvationMolecular dynamicsComputer scienceSoftwareImplicit solvationComputational scienceStatistical physicsPhysicsComputational chemistryChemistryProgramming languageMoleculeQuantum mechanicsSpectroscopy and Quantum Chemical StudiesProtein Structure and DynamicsQuantum, superfluid, helium dynamics