<b>Reproducible polymer simulations with the multiscale polymer toolkit (MuPT)</b>

<p dir="ltr">Computer simulations enable understanding of how polymer structure influences material properties, but are complicated by recurring challenges in reproducible workflows and molecular representations. Here we report on initial work across the Multiscale Polymer Toolkit consortium to build the community and advance software for defining polymer topologies, represent chemical reactions, share force fields, and simplify validated analysis across simulation engines. We demonstrate functionality initializing both all-atom and coarse-grained representations including ellipsoids. We compare case studies developing new functionality within a new independent Python library and adding polymer-specific functionality to the existing MDAnalysis libraries. </p>