Jupyter Notebook 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/131?version=1

DOI: 10.48546/workflowhub.workflow.131.1

Version History

Version 3 (latest) Created 14th Apr 2023 at 09:35 by Genís Bayarri

Update to BioBB 4.0.*

Frozen Version-3 121c8a7

Version 2 Created 15th Sep 2022 at 13:31 by Genís Bayarri

Update to BioBB 3.8.*. taken from Git commit faad0ab

Frozen Version-2 49aff06

Version 1 (earliest) Created 30th Jun 2021 at 13:18 by Genís Bayarri

Initial commit. Taken from Git commit 5ae6892

Frozen Version-1 837ff61

Creators and Submitter

Creators

Submitter

Genís Bayarri

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BioExcel Workflows

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Citation

Bayarri, G., & Hospital, A. (2021). Protein-ligand complex MD Setup tutorial using BioExcel Building Blocks (biobb) (jupyter notebook). WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.131.1

License

Apache Software License 2.0

Activity

Views: 1714

Created: 30th Jun 2021 at 13:18

Last updated: 14th Apr 2023 at 09:36

Jupyter Notebook Amber Protein Ligand Complex MD Setup tutorial Version 1 (earliest) Version 3 (latest) Version 2 Version 1 (earliest)