OpenFreeEnergy / OpenFreeEnergy/feflow
Protocol : Times Square Sampling
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
Implement Times Square Sampling in feflow, using existing openmmtools implementation.
We would want this to be written in such a way that the simulation-executing ProtocolUnit(s) can be swapped out for FAH-based ones in alchemiscale-fah.
Contributor guide
No contributing guide indexed for this repository
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
Begin by reviewing the existing openmmtools Times Square Sampling implementation and how protocols are structured in feflow. Read the linked alchemiscale-fah issue to understand the required separation from simulation-executing ProtocolUnits. Done means Times Square Sampling is implemented in feflow and those units can be replaced by FAH-based ones.
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
- Mostly clear
- Newbie friendliness
- 30/100