OpenFreeEnergy / OpenFreeEnergy/openfe
Expose softcore parameters for absolute calculations
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
For Protocols using the AbsoluteAlchemicalFactory, we don't currently expose softcore parameters (see #1343).
We should expose these in our settings so that folks can play around with the functional form as necessary.
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 reviewing issue #1343 and the Protocols path that uses AbsoluteAlchemicalFactory. Trace where softcore parameters and settings are defined; done means users can configure the softcore functional form for absolute calculations and the resulting behavior is validated.
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
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100