The Multiscale Polymer Toolkit (MuPT) is an expanding suite of Python software libraries and community recipes, built on top of an ecosystem of previously funded open-source tools, deigned to enable reproducible and extensible computational research on reacting polymer materials from Angström to micron length scales. MuPT aims to deliver: (a) A multiscale, internal software representation for polymers that enables data conversion between major simulation engines at the same resolution scale, and tools for conversion between coarse-grained and higher resolution representations; (b) An interface for this representation that allows researchers to plug in existing software tools for polymer parameterization and system building; (c) A workflow interface that allows linking of existing software tools and enables users to programmatically generate simulation inputs by specifying the simulation engine, chemistries, reaction models, and molecular representations; (d) A searchable repository of community-vetted polymer simulation workflows, initially seeded and maintained by the principal investigators of the grant; (e) Documentation for best practice in polymer modeling with examples using MuPT libraries; (f) Improved materials and recommendations for training research software engineers.
In this talk, we describe the development of MuPT so far, demonstrate the initial MuPT tools for initializing and analyzing a range of different polymer systems, and discuss collaboration opportunities for other researchers interested in building reproducible and extensible polymer simulation infrastructure.
