OpenFreeEnergy / OpenFreeEnergy/openfe
Differences of calculation time
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- Python
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Description
Hi,
Thank you for your continued assistance.
This is a question, not a bug.
We have validated openfe, using schrodinger's FEP dataset.
We had thrown several FEP calculations in the lead series for the same target protein.
A difference in calculation time of up to 10 hours was observed for the same read-serial complex leg, Even though the machine environment was all the same.
Could you let me know if there is any possibility of such a difference in calculation time in openfe's algorithm.
Sincerely
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Research direction
The issue names no source files, tests, or entry points. Start by identifying the OpenFE calculation workflow and comparing the available configuration and runtime details for repeated read-serial complex legs; done would require an evidence-backed explanation of whether algorithmic behavior accounts for the timing difference.
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Assessment
- Tech stack
- python
- Domain
- performance
- Issue type
- Documentation
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100