Python ABC MD Setup tutorial

View on GitHub Download RO-Crate
Workflow Type: Python
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.

SEEK ID: https://workflowhub.eu/workflows/285?version=1

DOI: 10.48546/workflowhub.workflow.285.1

Version History

Version 3 (latest) Created 14th Apr 2023 at 09:44 by Genís Bayarri

Update to BioBB 4.0.*


Frozen Version-3 2f63d04

Version 2 Created 23rd Nov 2022 at 12:41 by Genís Bayarri

No revision comments

Frozen Version-2 1c3137c

Version 1 (earliest) Created 17th Mar 2022 at 10:52 by Genís Bayarri

Initial commit


Frozen Version-1 c47c60b
help Creators and Submitter
Creators
Submitter
Discussion Channels
BioExcel Workflows
Tutorial
Documentation
Citation
Bayarri, G., & Hospital, A. (2022). Python ABC MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.285.1
License
Apache License 2.0
Activity

Views: 2655   Downloads: 754

Created: 17th Mar 2022 at 10:52

Last updated: 14th Apr 2023 at 09:44

help Tags

This item has not yet been tagged.

help Attributions

None

Total size: 87.2 KB
Powered by
 (v.1.16.0-main)
About WorkflowHub | Acknowledgements | Credits | Terms & Conditions | Privacy Policy | Cite us | Contact us
Copyright © 2008 - 2024 The University of Manchester and HITS gGmbH