I believe this to be a bug with Avogadro
Avogadro version: 1.98.1 Nightly Build Downloaded on 11/12/23
Operating system and version: Windows 11 Pro Version 22H2
Geometry optimization tool produces an optimized geometry.
Geometry optimization tool produces spaghetti.
Steps to Reproduce
Draw any molecule (I especially enjoy acetylene or acetylacetone), in Extensions>Calculate, click optimize.
Pictures and Coordinate Files (.xyz cartesian)
It’s not “spaghetti” - you’re applying a simple Lennard-Jones model. That’s the result.
I’d suggest installing
conda install -c conda-forge openbabel for example.
More methods are in progress, but if you want to optimize using the Open Babel force fields, either install that or use the Extensions ⇒ Open Babel ⇒Optimize Geometry.
That’s why the Open Babel options still exist. The merged version doesn’t exist yet.
Excellent, worked a treat!
side note- realized i never hit send on this even though i typed it a few days ago, my bad!