Force field support for constraints

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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Force field support for constraints #236

Open ghutchis opened 6 years ago

ghutchis commented 6 years ago

Avogadro v1 included a variety of constraints:

[x] Frozen atom (eg., don't change position)
[ ] Frozen bond length
[ ] Frozen angle
[ ] Frozen dihedral

It's probably also useful to support freezing X, Y, and Z axes independently (e.g. stuck to the XY plane but can move in that).

This should be supported in CJSON (i.e., saving constraints - sending them to input generators)

ghutchis commented 6 years ago

I'm going to start with freezing atoms and X, Y, Z coordinates in #325 - this will be sufficient to handle the auto-optimize mode.

avo-bot commented 1 year ago

This issue has been mentioned on Avogadro Discussion. There might be relevant details there:

https://discuss.avogadro.cc/t/avogadro-2023-roadmap/4412/1