Docker ABC MD Setup tutorial

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Workflow Type: Docker
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AMBER Protein MD Setup tutorials 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) wrapping the Ambertools MD package.

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/817?version=3

DOI: 10.48546/workflowhub.workflow.817.3

Version History

Version 3 (latest) Created 26th Mar 2026 at 11:58 by Genís Bayarri

Update to 5.2.*


Frozen Version-3 9068717

Version 2 Created 6th Aug 2025 at 14:49 by Genís Bayarri

Update to 5.1.*


Frozen Version-2 bc9704d

Version 1 (earliest) Created 22nd Apr 2024 at 09:35 by Genís Bayarri

Initial commit


Frozen Version-1 f6e8969
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Citation
Hospital, A., & Bayarri, G. (2026). Docker ABC MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.817.3
License
Apache License 2.0 (Apache-2.0)
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Views: 3083   Downloads: 1486

Created: 22nd Apr 2024 at 09:35

Last updated: 26th Mar 2026 at 11:58

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Total size: 93.6 KB
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