OpenFreeEnergy / OpenFreeEnergy/openfe
Support for arbitrary solvent in AFE simulations
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
A request by some users is to allow for arbitrary solvent in HFE simulations.
This might be possible either by:
- packmol building our own systems (see https://github.com/OpenFreeEnergy/openfe/tree/ahfe-packmol for a proof of concept that only explodes 10% of the time)
- allowing for explicitly built user systems (more of a gufe problem)
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 reviewing the ahfe-packmol proof of concept linked in the issue and the boundary with gufe for explicitly built user systems. Determine which approach can support arbitrary solvent in HFE simulations; done means that support is implemented and validated for the chosen system-building path.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- hpc
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100