Yeah, I’m not 100% sold on the user interface. I’d like to adopt the Atom / Bond / Angle / Torsion spreadsheets from Avogadro 1 and then make it possible to add a constraint from that dialog.
Ideas welcome.
The JSON seems reasonable. The catch is:
- Implementing the UI
- Adding the constraint code to the new force field engine
- Passing the constraints into CJSON and other sources. (commands, generators, etc.)
I can imagine it would be nice to pass the constraints to QM interfaces to enable constrained optimization in Gaussian / Orca, etc.