OpenFreeEnergy / OpenFreeEnergy/openfe
[SepTop] Add warning if restraints are zero?
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
If the restraints are zero across all lambdas, should we be warning users like we do for the ABFE Protocol?
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
Locate the SepTop protocol implementation and compare its restraint handling with the existing ABFE Protocol warning. Determine how zero restraints across all lambdas is represented, then define the warning behavior and verify it with the relevant protocol tests, if available. Done means the intended zero-restraint case is clearly detected and users receive an appropriate warning.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100