2024-09-03 BW/LW Check-in

Participants

Item	Presenter	Notes
General updates and discussion on projects		Torsion fitting Restrained minimization Look into as an alternative for constrained minimization Might need to experiment with force constants Eventually look into working into FB if it works really well Things to look out for – RMSD to the QM structures not too high, the torsion angle itself not veering 5 degrees from the grid point. ForceB benchmarking infrastructure repo? smee datasets lipids sulfur chemical perception work – re-fitting force fields infrastructure work Genentech https://docs.google.com/document/d/1ZJmV9C1IwfRf0UVz6b8Mr_6DvKsQIgfvLhJAScY8K9E/edit#heading=h.97uz1di14ngk https://pubs.acs.org/doi/10.1021/acs.jcim.0c01041 https://pubs.acs.org/doi/10.1021/acs.jctc.9b00239
Roadmap progress