OpenFreeEnergy / OpenFreeEnergy/openfe
Fix partial charge generation
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
We've been having a lot of issues with partial charge generation - due to problems with conformer generation randomness & variation in sqm's diagonalization routine. This is leading to large errors in free energies.
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
The issue does not name files, tests, or an entry point. Start by locating partial charge generation, conformer generation, and the sqm diagonalization integration, then determine how reproducibility and free-energy accuracy should be tested; done means partial charges no longer produce the reported large free-energy errors.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100