Hi Aritz, Geoff and everyone,
First, thanks for Avogadro (both 1.2 and 1.9x=2)! We use both versions - at least until constraints are in place in Avogadro2 
(we are thrilled to see that this is in active development, per the May 2022 Development Progress).
Second, thanks, Aritz - for your plans and contributions!
To answer Geoff’s follow-up questions:
Surface properties: Excellent suggestions! In terms of electrostatic potential a coupling to e.g. APBS or similar would be very useful, if implementable. This would cater for e.g. biomolecules for which QM-derived properties are not available.
As for the non-bonded interactions, here are a few thoughts and suggestions for additional “types” of such interactions:
- hydrogen bonds - an implementation could evaluate not only distance, but also angle (apologies if the latter is self-evident)
- charge-charge interactions, e.g. +/-, also called salt bridges, but also “bad” contacts (+/+, -/-)
- pi-stacking interactions
- halogen bonds
In the further feature requests section, I might suggest:
- a coupling to xTB for optimization and other relevant features of that ecosystem, if possible (https://xtb-docs.readthedocs.io)
- a coupling to NCI-plot for visualization of weak non-bonded interactions (GitHub - juliacontrerasgarcia/nciplot: Program for revealing non-covalent interactions)
Thanks again and best regards,
Asmund