OpenFreeEnergy / OpenFreeEnergy/openfe
Using customized force field for small molecules
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Hey @IAlibay @mikemhenry,
For small molecules, can we now using customized force fields provided by users like myself, other than gaff or espaloma?
Thanks
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 mention any files, tests, or entry points. First determine whether OpenFE currently supports user-provided force fields beyond GAFF or espaloma, then clarify the expected workflow and supported formats with the issue participants. Done should mean that the required custom-force-field capability and its acceptance criteria are documented.
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