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Physical validation of molecular simulation results

Project description

physical_validation is a package aimed at testing results obtained by molecular dynamics 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

Please check [https://physical-validation.readthedocs.io](http://physical-validation.readthedocs.io) for the full reference.

physical_validation largely incorporates the functionality of [checkensemble](https://github.com/shirtsgroup/checkensemble).

This software is developed in the Shirts group at University of Colorado in Boulder.

Project details


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Files for physical-validation, version 1.0.0rc7
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