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

Workflow Type: PyCOMPSs

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.

Total size: 249 KB
help Creators and Submitter
  • Adam Hospital
  • Pau Andrio

Views: 30

Created: 17th Nov 2021 at 15:23

Last used: 26th Nov 2021 at 18:28

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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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