OpenFreeEnergy / OpenFreeEnergy/openfe
Advise users on the number of lambda windows to use when doing a charge change
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Follow-up from #569
Simulations involving charge changes probably need somewhere around 22 to 24 windows (@hannahbaumann has been using the former in testing). We should make sure that folks do that.
Currently we only have a single option for defaults and overriding user options is maybe not amazing - we could at least raise a warning? Is that enough or should we be more heavy handed?
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 reading issue #569 and tracing how lambda-window defaults and user overrides are handled. Decide whether charge-change simulations should warn or enforce a 22–24 window range, then define the expected behavior and tests before implementing it.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100