OpenFreeEnergy / OpenFreeEnergy/openfe
restraints: review distance cutoff in host finding
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
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We already set the minimum distance from l0 for host atoms. We shouldn't then enforce a 0.5 nm minimum distance.
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We should also review the minimum and maximum distance cutoffs in host finding, 3 nm has too high a risk of crossing half the box from l0.
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
Start by locating the host-finding restraint implementation and reviewing how its minimum and maximum distance cutoffs are applied relative to l0. Done means the cutoff rules are explicitly agreed and the implementation no longer enforces conflicting or unsafe distance constraints.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Refactor
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100