No geometry optimization and inappropriate bond lengths

[davidshobe]

I believe this to be a bug with Avogadro

Environment Information

Avogadro version: 1.100.0
Operating system and version: Windows 11

Expected Behavior

1. When I use the optimize geometry feature, nothing happens.
2. When I use the pencil icon to change a H atom to another element, the bond length changes to one appropriate for that element.

Actual Behavior

1. Nothing happens
2. The atom changes to the selected element, but the bond length does not change, and remains a distance appropriate for hydrogen.

Steps to Reproduce

Already described. I am attempting to modify an ORCA output file (*.out) to create an input file for a similar structure.

I did read the “Why does geometry optimization doesn’t work?” thread from a month ago. I don’t have either OpenBabel or Flatpack–do I need those now for the Windows version? (The thread was about the Linux version).

Relatedly(?), I cannot find where I choose the force field. A previous version of Avogadro2 that I used let you choose from a list, IIRC.

Please upload files if appropriate here (or via file-sharing service like Dropbox or Pastebin)
output file:
phenyl-CH3.out (475.2 KB)
input file (orig. phenyl-CBr3.orcainp but changed the name to phenyl-CBr3.txt):
phenyl-CBr3.txt (864 Bytes)

[ghutchis]

Download the latest nightly build from Install — Avogadro 1.100.0 documentation

For reasons that I’m still trying to sort out, the 1.100 release build did not include Open Babel which is used for force field optimizations.

[ghutchis]

And to be clear for future readers - the main reason there isn’t a 1.100.1 release yet (which fixes this) is that I can’t quite figure out why there’s a difference between the release and nightly builds on Windows…

Once that’s done, I’ll make a 1.100.1 release.