Jupyter Amber Protein 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/130?version=2

DOI: 10.48546/workflowhub.workflow.130.2

Version History

Version 2 (latest) Created 15th Sep 2022 at 13:29 by Genís Bayarri

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


Frozen Version-2 ca1dc63

Version 1 (earliest) Created 30th Jun 2021 at 12:47 by Genís Bayarri

Initial commit. Taken from Git commit 5ae6892


Frozen Version-1 e180f4e
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Citation
Hospital, A., & Bayarri, G. (2022). Jupyter Amber Protein MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.130.2
License
Apache Software License 2.0
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Views: 1286

Created: 30th Jun 2021 at 12:47

Last updated: 17th Mar 2022 at 10:22

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