rosetta-like structure and residue scores?

[Jim S.]

Dear Team,

thanks for the fantastic work with OpenMM. I come from using OpenMM through the popular toolboxes build around AlphaFold / ColabFold and have a probably simple question. In rosetta I can use the relaxation protocol to derive scores for the structure (total score, attraction, vdw, repulsion, etc) or the residue_energy_breakdown script. This can be done for the residue level as well as for the entire structure where the energy breakdown gives pairwise scores. Is something similar available from the relaxed openMM structure?

Do you have any experience in using the minimized structure from OpenMM with just applying the rosetta scoring?

Links:
[1] https://www.rosettacommons.org/docs/lat ... -breakdown
[2] https://new.rosettacommons.org/demos/la ... due-scores
[3] https://new.rosettacommons.org/demos/la ... breakdowns

[Peter Eastman]

OpenMM doesn't compute the Rosetta scoring function. Is that your question, or are you asking something more general about how to compute different sorts of functions?