Jupyter Notebook Amber Constant pH 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) 2015-2023 Barcelona Supercomputing Center
- (c) 2015-2023 Institute for Research in Biomedicine
Licensed under the Apache License 2.0, see the file LICENSE for details.
Version 3 (latest) Created 14th Apr 2023 at 09:40 by Genís Bayarri
Update to BioBB 4.0.*
Version 2 Created 15th Sep 2022 at 13:33 by Genís Bayarri
Update to BioBB 3.8.*. taken from Git commit faad0ab
Version 1 (earliest) Created 30th Jun 2021 at 13:23 by Genís Bayarri
Initial commit. Taken from Git commit 5ae6892
Hospital, A., & Bayarri, G. (2023). Jupyter Notebook Amber Constant pH MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.132.3
Created: 30th Jun 2021 at 13:23
Last updated: 14th Apr 2023 at 09:40
Total size: 54.2 KB