Jupyter Notebook ABC MD Setup tutorial
Version 1

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 (earliest) Created 28th Sep 2021 at 14:24 by Genís Bayarri

Updated to biobb 3.8.*. Taken from Git commit e3f4d687bed26bf2f247df8e4d064f44ff1fd280


Frozen Version-2 e3f4d68
help Creators and Submitter
Citation
Bayarri, G., & Hospital, A. (2021). ABC MD Setup pipeline using BioExcel Building Blocks (biobb). WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.196.1
Activity

Views: 807   Downloads: 5

Created: 28th Sep 2021 at 14:24

Last updated: 17th Mar 2022 at 10:43

Last used: 29th Sep 2022 at 22:00

help Tags

This item has not yet been tagged.

help Attributions

None

Total size: 104 KB
Powered by
(v.1.12.2)
Copyright © 2008 - 2022 The University of Manchester and HITS gGmbH

By continuing to use this site you agree to the use of cookies