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OpenChemistry / avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
https://two.avogadro.cc/
BSD 3-Clause "New" or "Revised" License
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Add Energy Visualization #1352

Open ronaldcmarks opened 1 year ago

ronaldcmarks commented 1 year ago

Describe the solution you'd like need to show the energy of a molecule from optimization. I use this in teaching undergraduate chemistry students organic molecule energy minimization. Used to compared different conformations and isomers.

Avogadro 1 reported this as part of the energy minimization based on the selected Force Field Optimization method.

welcome[bot] commented 1 year ago

Thanks for opening your first issue here! Please try to include example files and screenshots if possible. If you're looking for support, please post on our forum: https://discuss.avogadro.cc/

ghutchis commented 11 months ago

Unfortunately, this will have to wait for 1.99 in a few months. There's been a lot of interest in the interactive optimization (including the minimization and energy label). I've been working on it, but it's still buggy. (Avogadro v1 took a long time to iron out the bugs too.)

In the meantime, I'll add a "Calculate Energy" command to Extensions -> Open Babel, although that's clearly not as nice.