Apache Airflow Protein MD Setup tutorial
Version 1

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Workflow Type: Apache Airflow
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Protein MD Setup tutorial using BioExcel Building Blocks (biobb)

Based on the official GROMACS tutorial.

This 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). The particular example used is the Lysozyme protein (PDB code 1AKI).

Copyright & Licensing

This software has been developed in the MMB group at the BSC & IRB for the European BioExcel, funded by the European Commission (EU H2020 823830, EU H2020 675728).

Licensed under the Apache License 2.0, see the file LICENSE for details.

SEEK ID: https://workflowhub.eu/workflows/2119?version=1

DOI: 10.48546/workflowhub.workflow.2119.1

Version History

Version 1 (earliest) Created 24th Mar 2026 at 10:20 by Genís Bayarri

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Frozen Version-1 d7cb576
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BioExcel Workflows
Citation
Bayarri, G., & Hospital, A. (2026). Apache Airflow Protein MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.2119.1
License
Apache License 2.0 (Apache-2.0)
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Views: 221   Downloads: 51

Created: 24th Mar 2026 at 10:20

Last updated: 25th Mar 2026 at 10:39

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