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

Python Submitted 14 February 2023 • Published 17 April 2023
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Authors

Orion Archer Cohen (0000-0003-3940-2456), Hugo Macdermott-Opeskin (0000-0002-7393-7457), Lauren Lee, Tingzheng Hou (0000-0002-7163-2561), Kara D. Fong (0000-0002-0711-097X), Ryan Kingsbury (0000-0002-7168-3967), Jingyang Wang (0000-0003-3307-5132), Kristin A. Persson (0000-0003-2495-5509)

Citation

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

@article{Cohen2023, doi = {10.21105/joss.05183}, url = {https://doi.org/10.21105/joss.05183}, year = {2023}, publisher = {The Open Journal}, volume = {8}, number = {84}, pages = {5183}, author = {Orion Archer Cohen and Hugo Macdermott-Opeskin and Lauren Lee and Tingzheng Hou and Kara D. Fong and Ryan Kingsbury and Jingyang Wang and Kristin A. Persson}, title = {SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations}, journal = {Journal of Open Source Software} }
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python chemistry electrolytes molecular dynamics solvation structure

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ISSN 2475-9066