OpenFreeEnergy / OpenFreeEnergy/openfe-benchmarks
Charge correction: investigate ion concentration?
Open
Nobody has claimed this yet.
stale
- Dominant language
- Python
- Stars
- 13
- Forks
- 2
- Avg merge
- 2d 19h
- Merged PRs (30d)
- 8
Description
We should potentially look at the impact of ion concentration on the CDK2 charge correction edges - could start with solvent.
Contributor guide
No contributing guide indexed for this repository
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
The issue names no files, tests, or entry points. Start by locating the CDK2 charge-correction benchmark and its solvent configuration; clarify which ion-concentration cases to evaluate and what evidence would count as a completed investigation.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing-qa
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100