Webinar: Pathfinders – Biomolecular Simulation
This webinar continues our look at our pathfinder activities in the current phase. The subject of this webinar is pathfinder 4 which focuses on process orchestration in Biomolecular Simulation. This webinar will be presented by James Gebbie and Jas Kalayan. The recording of this webinar is now available on Youtube. FAIR Data for the Biomolecular Simulation Community Abstract: The biomolecular simulation community produces vast amounts of data to study complex biological systems at atomic scales. Yet, how we store, share, and reuse our data is not well defined. One problem is that our simulation pipelines are difficult to replicate without detailed descriptions of each step. Another problem is the data files we produce can often be too large to store on the national compute facilities, which most of this data is produced on. In this webinar we present possible solutions to address these two problems; firstly, a software tool to record data provenance towards FAIR compliant formats, and the other an online data repository to store and share this data. For reproducible data, we utilise the powerful AiiDA Python infrastructure to develop our aiida-gromacs plugin , for tracking all inputs and outputs from simulation protocols performed with the GROMACS MD […]