Date Published: 1st Mar 2021
Publication Type: Misc
Citation: Extended abstract, accepted to Special issue on Canonical Workflow Frameworks for Research.
This PyCOMPSs workflow tutorial aims to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb) in PyCOMPSs for execution on HPC. Three variants of the MD Setup workflows are included, supporting a list of structures, a list of mutations, or a cumulative set of mutations.