I believe this to be a bug with Avogadro Avogadro2 1.91.0 MacBook Air MacOS sierra version 10.12.6 Optimize geometry giving error Error interpreting Babel MDL output.

That version seemed to be a bad build. For now, you might try this build of 1.93 / latest for Mac: https://github.com/OpenChemistry/avogadrolibs/suites/637580336/artifacts/5283787

loaded 1.93.0 mac and i still having the same problem. I can also try PC version later.

Hmm - you sent me some of your files, so I’ll take a further look.

thank you number 2 is the file i am trouble with

I’ve figured out the issue - it’s really big. I don’t have any quick answers inside Avogadro. You can run obabel yourself to minimize. If you have Open Babel installed (e.g., via homebrew), you can run: obabel ~/Desktop/geoffclark/geoff-clark-2.cml -O optimized.cml --minimize --ff uff #warning t…

And by slow, I mean hours even with obabel. One advantage of xtb is that it will use all your cores, but I’d still guess many hours to optimize.

Thank you, i will install these and give them a try.

when will Geometry optimization be working on avogadro 2 for the mac?

Try one of the latest nightly builds from https://two.Avogadro.cc it works great on my Mac…

Avogadro 2 working great on the Mac, Thank You question, when i have two molecules on the screen and i select one with the selection tool. then i want to use the qwerty keys to manipulate and rotate it, the keys rotate both molecules like it was the navigation tool are there qwerty keys to manipul…

Home Install Guide

Avogadro Discussion

Optimize geometry giving error

General Discussion Support

show post in topic

Home
Categories
Guidelines
Terms of Service
Privacy Policy

Powered by Discourse, best viewed with JavaScript enabled

Hosting by DigitalOcean and Powered by Discourse Follow us on Bluesky or Mastodon