OpenFreeEnergy / OpenFreeEnergy/openfe-benchmarks
Charge correction: effect of box size?
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stale
- Dominant language
- Python
- Stars
- 13
- Forks
- 2
- Avg merge
- 2d 19h
- Merged PRs (30d)
- 8
Description
Box size might have an impact, we should check what we get if we run larger boxes.
We should take one CDK2 edge and bump up the box size around the solute - 2 nm?
Hannah: we should start with the solvent leg and see what happens.
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Research direction
Start by locating the CDK2 edge benchmark inputs and the solvent leg configuration. Compare the existing box size with a box expanded to 2 nm around the solute, then record whether the charge correction changes and include the resulting benchmark comparison.
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Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100