OpenFreeEnergy / OpenFreeEnergy/feflow
Implement NEq switching by transforming current NEq Cycling
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
There have been some interest in having a NonEquilibrium switching protocol based on what we currently have for the Cycling one. It shouldn't be that hard to re-use parts/units from the Cycling protocol and have some specific parts that would make it a Switching protocol. The main idea being that the resulting positions after each cycle would be the starting ones for the next one.
The main difference is that in Cycling you could run cycles in parallel, whereas for Switching they will be run in serial, but the sampling should be enhanced.
Contributor guide
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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 existing Cycling protocol and its reusable parts. Compare how Cycling runs cycles in parallel with the requested serial Switching flow, then define how positions produced by one cycle become the next cycle's starting positions. Done means a Switching protocol exists with serial cycles and enhanced sampling behavior.
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