OpenFreeEnergy / OpenFreeEnergy/openfe
Extending simulations
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
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- Merged PRs (30d)
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Description
Hello!
I calculated free energy differences for a network, but it appears not to be converged. I didn't understand how to extend an existing simulation. The openfe.ProtocolDAG page mentions the parameter extends_key with type GufeKey, but I don't know what to pass here and the link is broken. I would have expected a path to results.json or the results directory? Is it possible to provide a minimal example of how to continue the unconverged simulation?
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
Start with the referenced openfe.ProtocolDAG API documentation and the extends_key entry point, then trace its GufeKey usage and the linked documentation target. Document what existing simulation data can be passed and add a minimal continuation example; done means the link works and users can follow the example to extend an unconverged simulation.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100