Python 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/284?version=3

DOI: 10.48546/workflowhub.workflow.284.3

Version History

Version 3 (latest) Created 14th Apr 2023 at 09:38 by Genís Bayarri

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Frozen Version-3 0ca6518

Version 2 Created 23rd Nov 2022 at 08:45 by Genís Bayarri

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Frozen Version-2 f498679

Version 1 (earliest) Created 17th Mar 2022 at 10:37 by Genís Bayarri

Initial commit

Frozen Version-1 7272031

Creators and Submitter

Creators

Submitter

Genís Bayarri

Discussion Channels

BioExcel Workflows

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Documentation

Citation

Hospital, A., & Bayarri, G. (2023). Python Amber Protein Ligand Complex MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.284.3

License

Apache License 2.0

Activity

Views: 2727 Downloads: 770

Created: 17th Mar 2022 at 10:37

Last updated: 14th Apr 2023 at 09:39

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