分子模拟的物理验证___下载.zip

[](https://github.com/shirtsgroup/physical_validation/actions/workflows/continous_integration.yaml) [](https://github.com/shirtsgroup/physical_validation/actions/workflows/lint.yaml) [](https://physical-validation.readthedocs.io/en/latest/?badge=latest) [](https://codecov.io/gh/shirtsgroup/physical_validation) [](https://zenodo.org/badge/latestdoi/90674371) [](https://doi.org/10.21105/joss.03981) [](https://lbesson.mit-license.org/) 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](https://github.com/shirtsgroup/checkensemble). This software is developed in the Shirts group at University of Colorado in Boulder. Documentation ------------- Please check [https://physical-validation.readthedocs.io](http://physical-validation.readthedocs.io) for the full reference.