physical_validation: A Python package to assess the physical validity of molecular simulation results

Python Submitted 30 November 2021Published 06 January 2022
Review

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Authors

Pascal T. Merz (0000-0002-7045-8725), Wei-Tse Hsu, Matt W. Thompson, Simon Boothroyd, Chris C. Walker, Michael R. Shirts (0000-0003-3249-1097)

Citation

Merz et al., (2022). physical_validation: A Python package to assess the physical validity of molecular simulation results. Journal of Open Source Software, 7(69), 3981, https://doi.org/10.21105/joss.03981

@article{Merz2022, doi = {10.21105/joss.03981}, url = {https://doi.org/10.21105/joss.03981}, year = {2022}, publisher = {The Open Journal}, volume = {7}, number = {69}, pages = {3981}, author = {Pascal T. Merz and Wei-Tse Hsu and Matt W. Thompson and Simon Boothroyd and Chris C. Walker and Michael R. Shirts}, title = {physical_validation: A Python package to assess the physical validity of molecular simulation results}, journal = {Journal of Open Source Software} }
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molecular simulation molecular dynamics molecular mechanics statistical mechanics physical validation

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