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

Workflow Type: PyCOMPSs
Work-in-progress

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: 213 KB
help Creators and Submitter
Creators
  • Adam Hospital
  • Pau Andrio
Submitter
Activity

Views: 103

Created: 29th Sep 2021 at 09:21

Last used: 26th Nov 2021 at 10:22

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condapack @ 66d2487 (earliest) Created 29th Sep 2021 at 09:21 by Stian Soiland-Reyes

links back to jupyter version


Frozen condapack 66d2487

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