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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.

Please check []( for the full reference.

physical_validation largely incorporates the functionality of [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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