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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

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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