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physical_validation: A Python package to assess the physical validity of molecular simulation results
physical_validation is a package testing results obtained by molecular simulations for their physical validity.
Please cite
Merz PT, Shirts MR (2018) Testing for physical validity in molecular simulations. PLoS ONE 13(9): e0202764. https://doi.org/10.1371/journal.pone.0202764
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
physical_validation incorporates the functionality of checkensemble.
This software is developed in the Shirts group at University of Colorado in Boulder.
Documentation
Please check https://physical-validation.readthedocs.io for the full reference.
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