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.
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Created: 29th Sep 2021 at 09:26
Last updated: 29th Sep 2021 at 09:26
Last used: 28th Nov 2021 at 14:12