Docker Protein MD Setup tutorial

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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/826?version=2

DOI: 10.48546/workflowhub.workflow.826.2

Version History

Version 2 (latest) Created 6th Aug 2025 at 08:19 by Genís Bayarri

Update to BioBB 5.1.*


Frozen Version-2 51284a0

Version 1 (earliest) Created 22nd Apr 2024 at 12:00 by Genís Bayarri

Initial commit


Frozen Version-1 5756c27
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Citation
Hospital, A., & Bayarri, G. (2025). Docker Protein MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.826.2
License
Apache License 2.0
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Views: 2036   Downloads: 799

Created: 22nd Apr 2024 at 12:00

Last updated: 6th Aug 2025 at 08:21

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