Avogadro 1.98.1 Geometry optimization tool makes spaghetti

General Discussion Support
1

I believe this to be a bug with Avogadro

Environment Information

Avogadro version: 1.98.1 Nightly Build Downloaded on 11/12/23
Operating system and version: Windows 11 Pro Version 22H2

Expected Behavior

Geometry optimization tool produces an optimized geometry.

Actual Behavior

Geometry optimization tool produces spaghetti.

acetylacetone-optimized-ish
acetylacetone-optimized-ish3320×1820 227 KB

Steps to Reproduce

Draw any molecule (I especially enjoy acetylene or acetylacetone), in Extensions>Calculate, click optimize.

Pictures and Coordinate Files (.xyz cartesian)

https://www.dropbox.com/scl/fo/4hjrgnmrliwxdghwqaczd/h?rlkey=g1k47tsc5jc45h22nvpq3ou7y&dl=0

2

It’s not “spaghetti” - you’re applying a simple Lennard-Jones model. That’s the result.

I’d suggest installing miniconda and 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.

3

Excellent, worked a treat!

side note- realized i never hit send on this even though i typed it a few days ago, my bad!