Python 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/276?version=4

DOI: 10.48546/workflowhub.workflow.276.4

Version History

Version 4 (latest) Created 6th Aug 2025 at 08:35 by Genís Bayarri

Update to BioBB 5.1.*


Frozen version-4 22897ed

Version 3 Created 14th Apr 2023 at 08:46 by Genís Bayarri

Update to BioBB 4.0.*


Frozen Version-4 d9d2714

Version 2 Created 22nd Nov 2022 at 09:38 by Genís Bayarri

No revision comments

Frozen Version-2 f002100

Version 1 (earliest) Created 14th Mar 2022 at 10:06 by Genís Bayarri

Initial commit


Frozen Version-1 8e0746c
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Citation
Hospital, A., & Bayarri, G. (2025). Python Protein MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.276.4
License
Apache License 2.0
Activity

Views: 4419   Downloads: 1480

Created: 14th Mar 2022 at 10:06

Last updated: 6th Aug 2025 at 08:36

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