Recent advances in simulation infrastructure have made molecular simulations more transparent, reproducible, usable, and extensible for the prediction of material properties. However, polymer simulations pose a set of unique challenges that are insufficiently addressed by current libraries. In this work, we describe advancements to the Multiscale Polymer Toolkit that enable more reproducible polymer simulations. We highlight progress and challenges in supporting major simulation engines, including HOOMD, LAMMPS, and GROMACS. In FlowerMD, we have developed reproducible workflows for polymer weld simulations, tensile testing simulations, and ellipsoidal coarse-graining. These diverse models and applications are representative of simulations needed to advance polymer engineering applications. Through case studies of PPS and ellipsoids, we investigate tensile strength and show how long-chain entanglements contribute to weld strength despite lower interfacial penetration. We conclude with a summary of priority areas to the Multiscale Polymer Toolkit, where community input would be most valuable.
