Docker Amber Protein Ligand Complex MD Setup tutorial

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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/818?version=3

Version History

Version 3 (latest) Created 26th Mar 2026 at 11:25 by Genís Bayarri

Update to 5.2.*


Open master 2812ad7

Version 2 Created 6th Aug 2025 at 13:18 by Genís Bayarri

Update to 5.1.*


Frozen Version-2 37550ca

Version 1 (earliest) Created 22nd Apr 2024 at 11:11 by Genís Bayarri

Initial commit


Frozen Version-1 f498e16
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Apache License 2.0 (Apache-2.0)
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Views: 3110   Downloads: 1484

Created: 22nd Apr 2024 at 11:11

Last updated: 26th Mar 2026 at 11:26

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