RadonPy

RadonPy is a Python library for fully automated calculation for a comprehensive set of polymer properties, using all-atom classical MD simulations. For a given polymer repeating unit with its chemical structure, the entire process of the MD simulation can be carried out fully automatically, including molecular modeling, charge calculation, equilibrium, and non-equilibrium MD simulations, automatic determination of the completion of equilibration, scheduling of restarts in case of failure to converge, and property calculations in the post-process step. In the first release, the library comprises the calculation of 15 properties, including thermal, mechanical, and optical properties, at the amorphous state.