Protein MD Setup HPC tutorial using BioExcel Building Blocks (biobb) in PyCOMPSs
Version 1

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.

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Version 1 (earliest) Created 17th Nov 2021 at 15:23 by Stian Soiland-Reyes

Added/updated 19 files

Open master 886ef59
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Adam Hospital, Pau Andrio


Views: 391

Created: 17th Nov 2021 at 15:23

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