Docker Amber Protein Ligand Complex MD Setup tutorial
Version 1

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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/818?version=1

DOI: 10.48546/workflowhub.workflow.818.1

Version History

Version 1 (earliest) Created 22nd Apr 2024 at 11:11 by Genís Bayarri

Initial commit

Frozen Version-1 f498e16

Creators and Submitter

Creators

Submitter

Genís Bayarri

Discussion Channels

BioExcel Workflows

Tutorial

Documentation

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Citation

Hospital, A., & Bayarri, G. (2024). Docker Amber Protein Ligand Complex MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.818.1

License

Apache License 2.0

Activity

Views: 656 Downloads: 403

Created: 22nd Apr 2024 at 11:11

Docker Amber Protein Ligand Complex MD Setup tutorial Version 1