Auto Optimize tool not working for all options

General Discussion
1

Hello,

I am testing fresh Avogadro 2.0 on MS Windows 11 - Auto Optimize tool.

I picked up Cholersterol molecule.

Task “Optimize“ does not work for all offered methods - like ANI1x, GFN-FF, GFN2, MACE…

Contrary to that, task “Dynamics“ is working for all the methods.

2

If the structure is already good, it can be hard to see an optimization. When I’ve tested, I’ve usually distorted a structure.

Also, for a few of the methods it can take a bit before the optimization starts (because it takes a moment to create the ML model, load it, etc.)

If dynamics is working, it’s definitely getting forces and energies from those methods.