# New Force Field Framework šŸŽ‰ **URL:** \ **Category:** General Discussion\ **Created:** [October 23, 2023, 6:47pm UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921 "2023-10-23T18:47:28Z")\ **Posts on this page:** 11\ **Page:** 1
**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:** [October 23, 2023, 6:47pm UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921/1 "2023-10-23T18:47:28Z")
I will shortly be merging in the new force field framework. - You will be able to create and install Python scripts for optimizing molecules & unit cells - e.g. ML potentials like ANI-1ccx and ANI-2x - calculators for materials like ASE, OpenKIM, etc. - `xtb-python` like GFN-FF - Each script can declare what it supports: - unit cells or only molecules - charged species - radicals - specific elements (e.g., only HCON or Ag / Au alloys, or C nanomaterials, etc.) - analytical gradients - Scripts get a copy of the current molecule in a range of file formats (e.g., a temporary file) - Scripts return energies and/or gradients Avogadro handles frozen atoms / constraints by modifying the forces / gradients back from the script. Right now, thereā€™s just freeze / unfreeze selected atoms. Still to come: - Auto-optimize tool interface with ā€œliveā€ optimization. Real Soon Nowā„¢ - Full replacement for Open Babel optimization (e.g., right now, this is an extra option - 1.99 / 2.0 will merge them) - Distance / angle / torsion constraints (e.g., debugging this took a bunch of time, so I havenā€™t had time to code these up) ---
**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:** [October 23, 2023, 6:48pm UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921/2 "2023-10-23T18:48:24Z")
Fancy new demo: ![AvoOpt](https://discuss.avogadro.cc/uploads/default/original/2X/8/83dd6ce070e1711f05da350053fb187b3e32785d.gif) ---
**Author:** ![dermewes](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/dermewes/32/1707_2.png) [@dermewes](https://discuss.avogadro.cc/u/dermewes)\ **Post date:** [October 31, 2023, 7:24am UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921/3 "2023-10-31T07:24:28Z")
Great work. Been waiting for this for a while, canā€™t wait to try it out! ---
**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:** [October 31, 2023, 10:51am UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921/4 "2023-10-31T10:51:50Z")
Please let us know how it goes - itā€™s obviously really new so Iā€™m sure there will be bugs. ---
**Author:** ![arugula\_jones](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/arugula_jones/32/1553_2.png) [@arugula\_jones](https://discuss.avogadro.cc/u/arugula_jones)\ **Post date:** [November 6, 2023, 10:10pm UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921/5 "2023-11-06T22:10:06Z")
Would you give a bit more info about how to interface with this framework? Trying to figure out how to play with something a little more powerful than LJ when testing. Best, Sam ---
**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:** [November 6, 2023, 10:23pm UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921/6 "2023-11-06T22:23:03Z")
> [@arugula\_jones](#): > > Would you give a bit more info about how to interface with this framework? Trying to figure out how to play with something a little more powerful than LJ when testing. If you `conda install -c conda-forge openbabel` youā€™ll get the MMFF94 and UFF force fields. If you ` conda install -c xtb-python` you should get GFN-FF. I was working on an Open Babel interface that doesnā€™t require the Python bindings, but had a bunch of hard to debug issues. Iā€™m making progress on that and will likely implement UFF internally as well. ---
**Author:** ![arugula\_jones](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/arugula_jones/32/1553_2.png) [@arugula\_jones](https://discuss.avogadro.cc/u/arugula_jones)\ **Post date:** [November 7, 2023, 12:37am UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921/7 "2023-11-07T00:37:04Z")
Thanks iā€™ll give it a shot! ---
**Author:** ![arugula\_jones](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/arugula_jones/32/1553_2.png) [@arugula\_jones](https://discuss.avogadro.cc/u/arugula_jones)\ **Post date:** [November 7, 2023, 6:37pm UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921/8 "2023-11-07T18:37:58Z")
Ok - Installed the conda packages. How do I get avogadro to ā€˜readā€™ them? Iā€™m not seeing any options other than LJ. Do I need to develop my own script following something like: [https://two.avogadro.cc/develop/scripts/energy.html](https://two.avogadro.cc/develop/scripts/energy.html) Thanks! ---
**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:** [November 7, 2023, 6:39pm UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921/9 "2023-11-07T18:39:45Z")
No, a bunch of scripts should be installed with 1.98. What OS are you using? Have you restarted Avo2 after installing the conda packages? If you launch from the command-line prompt, you should currently see messages about registering the force fields. ---
**Author:** ![arugula\_jones](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/arugula_jones/32/1553_2.png) [@arugula\_jones](https://discuss.avogadro.cc/u/arugula_jones)\ **Post date:** [November 7, 2023, 6:46pm UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921/10 "2023-11-07T18:46:05Z")
Hmm. Ok, I think I see whats going on. I think it isnā€™t finding my python interpreter, ubuntu jammy Jellyfish. Ok, I set my python path and it found the force fields. Thanks! ---
**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:** [November 7, 2023, 8:04pm UTC](https://discuss.avogadro.cc/t/new-force-field-framework/4921/11 "2023-11-07T20:04:13Z")
Yes, we need some better tools for finding Python and selecting Python environments.