Jupyter Notebook Amber Protein Ligand Complex MD Setup tutorial
Version 1

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

Initial commit. Taken from Git commit 5ae6892

Open master 28bdbd0
help Creators and Submitter
Bayarri, G., & Hospital, A. (2021). Protein-ligand complex MD Setup tutorial using BioExcel Building Blocks (biobb) (jupyter notebook). WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.131.1

Views: 741   Downloads: 3

Created: 30th Jun 2021 at 13:18

Last updated: 17th Mar 2022 at 10:34

Last used: 25th Jun 2022 at 21:28

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