OpenFreeEnergy / OpenFreeEnergy/openfe
[SepTop] lambda_restraints for solvent phase of SepTop all 0.0, should they be 1.0?
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Given that there is always a restraint between the end state molecules in the solvent phase, should the lambda_restraint values be 1.0?
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
No file or test is named. Start by locating the SepTop solvent-phase setup and tracing where lambda_restraint values are assigned; compare that behavior with the stated invariant that a restraint always exists. Done means the intended value is established and the behavior is covered by an appropriate regression test.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 42/100