2022 Annual Meeting
(687b) Polymerizeit! Software to Generate Molecular Structures of Crosslinked Polymers in silico
Authors
Sapna Sarupria - Presenter, University of Minnesota, Twin Cities
Salman Bin Kashif, Clemson University
Sarupria group has also developed PolymerizeIt. This software provides a modular, extensible, Python-based platform to generate structures of crosslinked polymers for molecular simulations. Most existing software are either in languages not as widely used as Python or have the crosslinking protocol hardcoded. On the other hand, PolymerizeIt has been designed to enable extensions and community contributions. In my talk, I will give an overview of PolymerizeIt. I will discuss the lessons we have learned and the challenges we have encountered in developing PolymerizeIt and plans for keeping the software sustainable.