Format: 1-day online workshop
Join us for a hands-on workshop focused on improving reproducibility and FAIRness in biomolecular molecular dynamics (MD) simulations using e.g. GROMACS. This session is particularly relevant for researchers working with simulation workflows, and will feature a practical walkthrough of a GROMACS tutorial implemented in Snakemake.
We will explore best practices for workflow languages and deposition, with a view toward building FAIR and reusable workflows—especially in the context of the NMRlipids community’s efforts to standardize and share MD simulation data.
Compared to traditional shell or Python scripting, workflow systems like Snakemake offer better scalability, modularity, and reproducibility, making it easier to manage complex pipelines and share them across research groups with less code and technical debt.
Learn more about the NMRlipids FAIR data initiative
Instructors: Michael Dondrup and Mahima Sanjay (ELIXIR Norway)
Don’t miss this opportunity to improve your workflow management skills and contribute to more reproducible and FAIR research!
Detailed schedule: tba