OpenFreeEnergy / OpenFreeEnergy/openfe_analysis
RE-RoundTrips
Open
@IAlibay is already working on this.
Since Aug 11, 2023.
- Dominant language
- Python
- Stars
- 20
- Forks
- 2
- PR merge metrics
- No merged PRs in 30d
Description
Type
Enhanced sampling check
Question
Enhanced sampling boost works?
How
All replicas at least one round trip
Note
D.Sidler did define this nicely (also round trip time etc.)
Publications
Efficient Round-Trip Time Optimization for Replica-Exchange Enveloping Distribution Sampling (RE-EDS) - PubMed (nih.gov)
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.
Assessment
This issue has not been assessed yet.