Design and Implementation of pyPRISM: A Polymer Liquid State Theory Framework


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Polymer Reference Interaction Site Model (PRISM) theory describes the equilibrium spatial-correlations, thermodynamics, and structure of liquid-like polymer systems and macromolecular materials. Here, we present a Python-based, open-source framework, pyPRISM, for conducting PRISM theory calculations. pyPRISM provides data structures, functions, and classes that streamline predictive PRISM calculations and can be extended for use in other tasks such as the coarse-graining of atomistic simulation force-fields or the modeling of experimental scattering data. The goal of providing this framework is to reduce the barrier to correctly and appropriately using PRISM theory and to provide a platform for rapid calculations of the structure and thermodynamics of polymeric fluids and nanocomposites.

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