OpenFreeEnergy / OpenFreeEnergy/feflow
Modularize parameterization, joining topologies and creating systems
Open
@ijpulidos is already working on this.
Since Dec 11, 2024.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
Many protocols need to do the same things as parameterizing small molecule components, creating OpenMM topologies and merging them in a hybrid one, and creating OpenMM systems from that. Each of these should probably happen in their own callable and these should be ready to be used by the protocols as needed.
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