Extend a set of "out-of-the-box" docker images and pipelines with MD and MS use cases
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kind/enhancement
- Dominant language
- Java
- Stars
- 163
- Forks
- 65
- Avg merge
- 11h 46m
- Merged PRs (30d)
- 29
Description
Molecular Dynamics tool group:
- NAMD
- Gromacs
Modelling and Simulation tool group:
- RStudio with corresponding packages
- Jupyter notebook with corresponding packages
- May be some commercial tools, which are free to download. License shall be provided by the end user: `Monolix`, `Matlab`, ...
Machine Learning tool group (CUDA-supported):
- RStudio with corresponding packages
- Jupyter notebook with corresponding packages
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