OpenFreeEnergy / OpenFreeEnergy/openfe
Test the HTF with different combinations of nonbonded method
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
It would be good to do these changes to the systems before you pass them through the HTF - that way you can test what the HTF does to these forces (and any fixes we might need to do)?
Originally posted by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1695#discussion_r2566589913
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
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- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with the HTF workflow and the discussion in pull request 1695, since no source files or tests are named here. Define combinations of nonbonded methods to apply to systems before HTF processing, then compare how HTF handles the resulting forces and document any fixes needed.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing-qa
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100