# New Conformer Properties Window

**URL:** <https://discuss.avogadro.cc/t/new-conformer-properties-window/6612>\
**Category:** General Discussion\
**Created:** [December 3, 2024, 8:28pm UTC](https://discuss.avogadro.cc/t/new-conformer-properties-window/6612 "2024-12-03T20:28:26Z")\
**Posts on this page:** 7\
**Page:** 1

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**Author:** ![ghutchis](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/ghutchis/32/456_2.png) [@ghutchis](https://discuss.avogadro.cc/u/ghutchis)\
**Post date:** [December 3, 2024, 8:28pm UTC](https://discuss.avogadro.cc/t/new-conformer-properties-window/6612/1 "2024-12-03T20:28:26Z")

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I just added a pull request for a “conformer properties” window.

Right now, it will pull energies if available from an “energies” property in the molecule. I’m curious for feedback, particular as far as other potential properties. I guess the average force per atom? Max force per atom? Other ideas?

 ![Conformer Properties](https://discuss.avogadro.cc/uploads/default/original/2X/e/e8aa39e196c372b8c1b8e46053a0951dc0925dfc.jpeg)

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<div class="post-metadata">

**Author:** ![ghutchis](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/ghutchis/32/456_2.png) [@ghutchis](https://discuss.avogadro.cc/u/ghutchis)\
**Post date:** [December 3, 2024, 8:32pm UTC](https://discuss.avogadro.cc/t/new-conformer-properties-window/6612/2 "2024-12-03T20:32:41Z")

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The goal will also be to add “batch” options to the calculators, e.g. you could generate a set of conformers with RDKit or Open Babel and then calculate energies / minimize with GFN2 or AIMNET or whatever.

Oh, and some graphs. 🙂

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**Author:** ![matterhorn103](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/matterhorn103/32/1751_2.png) [@matterhorn103](https://discuss.avogadro.cc/u/matterhorn103)\
**Post date:** [December 3, 2024, 9:57pm UTC](https://discuss.avogadro.cc/t/new-conformer-properties-window/6612/3 "2024-12-03T21:57:51Z")

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Awesome!

A percentage occupancy per Boltzmann would be nice to have as at-a-glance info and would also have educational value 🙂

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<div class="post-metadata">

**Author:** ![ghutchis](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/ghutchis/32/456_2.png) [@ghutchis](https://discuss.avogadro.cc/u/ghutchis)\
**Post date:** [December 3, 2024, 10:06pm UTC](https://discuss.avogadro.cc/t/new-conformer-properties-window/6612/4 "2024-12-03T22:06:39Z")

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Hmm. That requires standardizing energies (and making them relative) Seems like a good idea though.

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<div class="post-metadata">

**Author:** ![matterhorn103](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/matterhorn103/32/1751_2.png) [@matterhorn103](https://discuss.avogadro.cc/u/matterhorn103)\
**Post date:** [December 3, 2024, 11:50pm UTC](https://discuss.avogadro.cc/t/new-conformer-properties-window/6612/5 "2024-12-03T23:50:03Z")

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That’s a point actually, I hadn’t looked all that closely – relative energies would be much more useful than absolute ones IMO.

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<div class="post-metadata">

**Author:** ![ghutchis](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/ghutchis/32/456_2.png) [@ghutchis](https://discuss.avogadro.cc/u/ghutchis)\
**Post date:** [December 4, 2024, 12:22am UTC](https://discuss.avogadro.cc/t/new-conformer-properties-window/6612/6 "2024-12-04T00:22:29Z")

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It’ll take some work though to update various bits to convert to kcal/mol, for example.

I’ll put it on the todo.

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<div class="post-metadata">

**Author:** ![matterhorn103](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/matterhorn103/32/1751_2.png) [@matterhorn103](https://discuss.avogadro.cc/u/matterhorn103)\
**Post date:** [December 4, 2024, 9:44am UTC](https://discuss.avogadro.cc/t/new-conformer-properties-window/6612/7 "2024-12-04T09:44:27Z")

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Yeah, that’ll be quite a job. But I think the user’s choice of energy units should generally be used consistently throughout, so I would say showing both absolute and relative energies in hartree for now is perfectly fine until there’s support for unit selection.