OpenFreeEnergy / OpenFreeEnergy/openfe
Validate ABFE net charges against analytical correction.
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Run an analytical correction on a transformation without a co-alchemical ion and see if we get the same results.
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 ABFE transformation workflow and the analytical correction implementation, then identify how to construct a transformation without a co-alchemical ion. Run both calculations on the same transformation and compare the resulting net charges; the work is done when the analytical and ABFE results agree or the discrepancy is characterized.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing-qa
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 48/100