Python Protein MD Setup tutorial

View on GitHub Download RO-Crate
Workflow Type: Python
Stable

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 5 (latest) Created 24th Mar 2026 at 10:09 by Genís Bayarri

Update to BioBB 5.2.*


Frozen Version-5 c1a6304

Version 4 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
help Creators and Submitter
Creators
Submitter
Discussion Channel
BioExcel Workflows
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 (Apache-2.0)
Activity

Views: 6262   Downloads: 2482

Created: 14th Mar 2022 at 10:06

Last updated: 24th Mar 2026 at 10:09

help Tags

This item has not yet been tagged.

help Attributions

None

Total size: 131 KB
Powered by
 (v.1.17.3)
About WorkflowHub | Acknowledgements | Credits | Terms & Conditions | Privacy Policy | Cite us | Contact us
Copyright © 2008 - 2026 The University of Manchester and HITS gGmbH