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This Project only focuses on the very start of adapting the OpenForceField Toolkit to simulate polymers, first developing and testing software infrastructure that can later be used in a scientific study. Namely, we will develop a workflow to load and/or create arbitrary polymers from a minimum amount of information about monomer chemical info and residue connectivity. Any scientific This involves recognizing the many combinations of ways monomers may arrange themselves and encoding these arrangements in “substructures” that contain chemical information and context to neighboring monomers. This allows functionality like loading a polymer with chemical information from a PDB, building an atomistic polymer from a residue graph, randomly generating polymers, etc.

For now, any discussion of parameter assignment or charge assignment generate is out of scope.

Milestones/Objectives

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