I believe this to be a problem with installing the xtb plugin for Avogadro Environment Information Avogadro version: 1.99.0 Operating system and version: Windows 10 Enterprise, version 22H2 Expected Behavior According to the plugin manual, as one of the five ways of installation: Manually downlo…

Which shows that it’s the double back slash:)) I think I have got my menus back now by adding a few of these back slashes. Let me check whether it really works as expected and get back to you.

This is what I meant regarding the back slashes: [Screenshot 2024-12-14 010558]

As in it works now with the extra backslashes, which you added to config.json manually?

Yes, exactly. I still have to run the calculation of the type I started all this activity for - geometry optimisation of multiply protonated peptides, but at least for a neutral molecule all seems to work fine at the moment.

Excellent! Sorry it took so long. Let me know if you have any more issues. I’ll get a fix out today for the binary path issue. I’d then recommend upgrading the plugin to v0.8.1 from whatever you have (probably 0.6). [image] avervit: geometry optimisation of multiply protonated peptides I do…

@avervit You can get the fixed version from here . :slight_smile:

Thanks Matt! Previously, I was advised to set the atomic charge via the atomic properties menu. I tried to see how it works now with the simplest case - ammonia. If I set the charge on the 4-valent N in NH4 to +1, and then run the xtb optimisation, I get an unreasonable geometry and zero net charge …

You want to set the overall charge on the molecule in the Molecular Properties dialog, not on individual atoms :slight_smile:

Did that now, but it has not changed the xtb behaviour. However, this is still xtb 0.6, let me try to get the new version and re-run…

Well, unfortunately, the latest Avogadro version does not let me download any plugins: [Screenshot 2024-12-16 150000] Maybe, Geoff would know the way around it?

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