OpenFreeEnergy / OpenFreeEnergy/openfe
Add plots of DG for each state to the protocol results
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
When investigating problems in simulations (e.g. large standard deviation across repeats) it can be very helpful to look at the contribution of DG from the different lambda windows to help narrow down where the sampling problem might be.
See e.g. this plot. The different estimators may not be necessary.
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 locating the code that generates protocol results and any existing result plots, then compare the requested output with the linked example image. Done means protocol results include plots showing DG contributions for each state or lambda window, with optional estimator plots only if they are needed.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data-visualization
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100