Workflow Type: Jupyter
Stable

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 13:33 by Genís Bayarri

Update to BioBB 3.8.*. taken from Git commit faad0ab


Frozen Version-2 feca1da

Version 1 (earliest) Created 30th Jun 2021 at 13:23 by Genís Bayarri

Initial commit. Taken from Git commit 5ae6892


Frozen Version-1 0c034db
help Creators and Submitter
Citation
Hospital, A., & Bayarri, G. (2022). Jupyter Notebook Amber Constant pH MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.132.2
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Views: 1020

Created: 30th Jun 2021 at 13:23

Last updated: 17th Mar 2022 at 10:41

Last used: 6th Oct 2022 at 17:24

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