/tools/RadonPy
RadonPy
RadonPy/RadonPy
242 stars46 forksPythonAdded February 4, 2026
summary
RadonPy is an open-source Python library that automates the calculation of various physical properties for polymers through all-atom classical molecular dynamics simulations. It supports the generation of polymer structures, force field assignments, and the calculation of numerous polymer properties, making it a comprehensive tool for polymer informatics.
description
RadonPy is a Python library to automate physical property calculations for polymer informatics.
topics
modelingpolymersimulationmolecular-dynamicsmolecular-dynamics-simulationdata-driven-designdata-sciencehigh-throughput-computinglammpsmaterials-informaticsmaterials-sciencepolymer-simulationpsi4rdkitpolymer-informatics
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