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Force field support for constraints #236

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1 of 4 tasks
ghutchis opened this issue Mar 15, 2018 · 2 comments · May be fixed by #841
Open
1 of 4 tasks

Force field support for constraints #236

ghutchis opened this issue Mar 15, 2018 · 2 comments · May be fixed by #841
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Release 2.0 Release 1.97 Release 1.98 Release 1.99

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@ghutchis
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ghutchis commented Mar 15, 2018 •
edited

Avogadro v1 included a variety of constraints:

  • 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 ghutchis added this to To do in Release 2.0 via automation Mar 15, 2018
@ghutchis ghutchis changed the title Need to support constraints Force field support for constraints Jun 21, 2018
@ghutchis
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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.

@ghutchis ghutchis linked a pull request May 31, 2022 that will close this issue
Initial support for constraints #841
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@ghutchis ghutchis added this to In progress in Release 1.97 Jul 5, 2022
@ghutchis ghutchis added this to In progress in Release 1.98 Jul 27, 2022
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avo-bot commented Apr 6, 2023

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

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

@ghutchis ghutchis added this to To do in Release 1.99 Oct 28, 2023
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Initial support for constraints ghutchis/avogadrolibs
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