Jupyter Notebook Amber Protein Ligand Complex MD Setup tutorial

Workflow Type: Jupyter

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.

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

Frozen Version-2 49aff06

Version 1 (earliest) Created 30th Jun 2021 at 13:18 by Genís Bayarri

Initial commit. Taken from Git commit 5ae6892

Frozen Version-1 837ff61
help Creators and Submitter
Hospital, A., & Bayarri, G. (2022). Jupyter Notebook Amber Protein Ligand Complex MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.131.2

Views: 1385

Created: 30th Jun 2021 at 13:18

Last updated: 17th Mar 2022 at 10:34

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