Avogadro2 - I do not see openbabel conformer search results

General Discussion
1

Hello,

on my WSL (Ubuntu22.04) I installed most recent ./Avogadro2-x86_64.AppImage .

I loaded molecule (benzene-1,2-diol) for conformational search.

While with the CREST extension I can reach conformers search results (~/.local/share/easyxtb/calcs/last), I can not reach them using Open Babel.

Please where can I see Open Babel - in - Avogadro2 results ?

2

Open Babel uses a rule-based conformer search. It does not consider -OH bonds for analysis because at room temperature they randomize.

If you want to compare the different conformers of benzene-1,2-diol.. yes you’ll need to use CREST - or take the conformers from CREST and calculate energies with the Open Babel force fields.

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3

But indeed, this time I took tartaric acid.

Avogadro 1 shows conformes from openbabel , they are visible via View-Properties-Conformer Properties.

But Avogadro2 does not show them …I know where to find CREST results, but where to find openbabel conformer search results please ?

In Avogadro 2 (which I have under WSL) the Conformer Properties (under Analyze - Properties - Conformer Properties) is not active…maybe something wrong with the installation ?

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4

No, it looks like a bug. I tried a highly branched alkane which clearly should generate a bunch of conformers.

I’ll have a patch.

5

Here’s the pull request - I’ll merge it later today:

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