OpenFreeEnergy / OpenFreeEnergy/openfe
How to add a restraint to a system
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Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Hi，openfe team
Thank you for your great work.
I would like to know how to add custom restraint forces to a system? Just like openmm.System.addForce()
A short example would be appreciated!
Many Thanks,
Eric
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
No file, test, or documentation entry point is named. Locate the existing OpenFE documentation and OpenMM integration examples first, then determine where a short custom-restraint example belongs; done means the documentation explains how to add restraint forces to a system with a runnable example.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100