Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Force field support for constraints #236

Open
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

Comments

@ghutchis
Copy link
Member

ghutchis commented Mar 15, 2018 •
edited
Loading

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 changed the title Need to support constraints Force field support for constraints Jun 21, 2018
@ghutchis
Copy link
Member Author

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
Open
@avo-bot
Copy link

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 moved this to To do in Avogadro 1.99 Nov 25, 2023
@ghutchis ghutchis moved this to To do in Avogadro 2.0 Nov 25, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
Avogadro 2.0
Status: To do
Avogadro 1.99
Status: To do
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

Initial support for constraints ghutchis/avogadrolibs
2 participants
@ghutchis @avo-bot