Workflow Type: Jupyter
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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).
- (c) 2015-2022 Barcelona Supercomputing Center
- (c) 2015-2022 Institute for Research in Biomedicine
Licensed under the Apache License 2.0, see the file LICENSE for details.
Version History
Version 2 (latest) Created 15th Sep 2022 at 13:31 by Genís Bayarri
Update to BioBB 3.8.*. taken from Git commit faad0ab
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Version 1 (earliest) Created 30th Jun 2021 at 13:18 by Genís Bayarri
Initial commit. Taken from Git commit 5ae6892
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Hospital, A., & Bayarri, G. (2022). Jupyter Notebook Amber Protein Ligand Complex MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.131.2
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Views: 1385
Created: 30th Jun 2021 at 13:18
Last updated: 17th Mar 2022 at 10:34

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