Workflow Type: Jupyter

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.

Version History

Version 5 (latest) Created 4th Mar 2024 at 15:34 by Genís Bayarri

Update to 4.1.*

Frozen Version-5 43676ad

Version 4 Created 26th Jul 2023 at 10:39 by Genís Bayarri

Fixed importlib_metadata bug

Frozen Version-4 e91b3bc

Version 3 Created 14th Apr 2023 at 09:42 by Genís Bayarri

Update to BioBB 4.0.*

Frozen Version-3 a4388d0

Version 2 Created 23rd Nov 2022 at 08:57 by Genís Bayarri

No revision comments

Frozen version-2 2ccc69e

Version 2 (earliest) Created 28th Sep 2021 at 14:24 by Genís Bayarri

Updated to biobb 3.8.*. Taken from Git commit e3f4d687bed26bf2f247df8e4d064f44ff1fd280

Frozen Version-2 e3f4d68
help Creators and Submitter
Hospital, A., & Bayarri, G. (2023). Jupyter Notebook ABC MD Setup tutorial. WorkflowHub.

Views: 2832

Created: 28th Sep 2021 at 14:24

Last updated: 14th Apr 2023 at 09:42

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