OpenFreeEnergy / OpenFreeEnergy/openfe
Switch hybridtop unit from using an mdtraj to an openmm topology for hybrid system operations
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Follow up from #1937
If I remember correctly, this might need fixing the OpenMM Topology creation for the hybrid system (it might not be easy to go from openmm to mdtraj).
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 by reading the linked context in issue #1937, then trace the hybrid system operations that currently use an mdtraj topology. Identify where OpenMM topology creation is needed and verify the affected hybrid operations after the switch. Done means those operations use an OpenMM topology without relying on the current mdtraj topology path.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Refactor
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100