Jupyter Notebook ABC 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/196?version=2

DOI: 10.48546/workflowhub.workflow.196.2

Version History

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

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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
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Citation
Hospital, A., & Bayarri, G. (2022). Jupyter Notebook ABC MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.196.2
License
Apache Software License 2.0
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Views: 1281

Created: 28th Sep 2021 at 14:24

Last updated: 17th Mar 2022 at 10:43

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