Workflow Type: COMPSs
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.
Version 1 (earliest) Created 17th Nov 2021 at 15:23 by Stian Soiland-Reyes
Added/updated 19 files
Created: 17th Nov 2021 at 15:23
Total size: 249 KB