Workflow Type: Jupyter

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.

Version History

Version 6 (latest) Created 4th Mar 2024 at 14:12 by Genís Bayarri

Update to BioBB 4.1.*

Frozen Version-6 bab3b25

Version 5 Created 26th Jul 2023 at 10:17 by Genís Bayarri

Fixed importlib_metadata bug

Frozen Version-5 f86759d

Version 4 Created 13th Apr 2023 at 16:35 by Genís Bayarri

Update to BioBB 4.0.*

Frozen Version-4 efc1897

Version 3 Created 15th Sep 2022 at 10:24 by Genís Bayarri

Update to BioBB 3.8.*. taken from Git commit 77a78a

Frozen Version-3 471a68f

Version 2 Created 1st Jul 2021 at 15:51 by Douglas Lowe

No revision comments

Frozen Version-2 d4040dc

Version 1 (earliest) Created 7th May 2021 at 14:51 by Douglas Lowe

Uses GROMACS 2020.4 and BioExcel Building Blocks version 3.5. Taken from Git commit a81b483

Frozen master 46c5b2e
help Creators and Submitter
Bayarri, G., & Hospital, A. (2022). Jupyter Notebook Protein MD Setup tutorial. WorkflowHub.

Views: 5107   Downloads: 660

Created: 7th May 2021 at 14:51

Last updated: 13th Apr 2023 at 16:40

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