Jupyter Notebook ABC 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).
- (c) 2015-2022 Barcelona Supercomputing Center
- (c) 2015-2022 Institute for Research in Biomedicine
Licensed under the Apache License 2.0, see the file LICENSE for details.
Version 2 (latest) Created 23rd Nov 2022 at 08:57 by Genís Bayarri
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Version 2 (earliest) Created 28th Sep 2021 at 14:24 by Genís Bayarri
Updated to biobb 3.8.*. Taken from Git commit e3f4d687bed26bf2f247df8e4d064f44ff1fd280
Hospital, A., & Bayarri, G. (2022). Jupyter Notebook ABC MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.196.2
Created: 28th Sep 2021 at 14:24
Last updated: 17th Mar 2022 at 10:43
Total size: 104 KB