OpenFreeEnergy / OpenFreeEnergy/openfe
Add analysis unit to the PlainMD protocol
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Is your feature request related to a problem? Please describe.
The protocol currently has no analysis however, in future, we might want to expose some options which could automatically be run after the simulation, such as rmsd or interaction fingerprints, rather than expecting the user to do it on the output trajectory and a dedicated analysis unit would be a great way to do this.
Describe the solution you'd like
Describe alternatives you've considered
Additional context
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 names the PlainMD protocol but no files, tests, or entry points. First locate the protocol definition and simulation flow, then clarify which post-simulation analysis options and interface are required; completion cannot be verified until that scope is decided.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend-api-design
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100