Future development
Development priorities based on user feedback
- Implement new and/or update already existing building blocks for GROMACS, HADDOCK and PMX
- Implement new building blocks from user’s feedback (e.g. REMD, AWH, enhanced sampling)
- Implement new building blocks for collaboration projects (e.g. Oxipro, EU-CanShare, ELIXIR 3D-BioInfo)
- Implement new demonstration workflows as Jupyter Notebooks (e.g. CP2K, HADDOCK, ML)
- Deploy HPC workflow(s) prototypes in EuroHPC supercomputers (e.g. drug discovery applications)
