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To showcase the unique capabilities of our upcoming force field, OpenFF 3.0 “Rosemary,” we've released an improved version of our PTM prototype workflow for parameterizing a protein with post-translational modifications. github.com/openforcefie...

Years of research on modeling proteins are beginning to pay off in a new force field that can do something no other publicly available force field can do: accurately model proteins, peptides, and general organic molecules with one consistent set of parameters.

The scientific work is still ongoing, but we’re releasing a prototype version so you can try it out now and learn how it will fit into your workflow once it’s fully ready for production.

Pablo v0.2.0 includes expanded custom residue definition capabilities, including the ability to define "anonymous" residues that don't rely on atom names. The workflow demonstrates parameterizing a post-translationally modified protein system and running a short OpenMM simulation.