Python Amber Protein Ligand Complex MD Setup tutorial
Version 3 (latest)

Version 3 (latest)

Version 2

Version 1 (earliest)

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/284?version=3

DOI: 10.48546/workflowhub.workflow.284.3

Version History

Version 3 (latest) Created 14th Apr 2023 at 09:38 by Genís Bayarri

No revision comments

Frozen Version-3 0ca6518

Version 2 Created 23rd Nov 2022 at 08:45 by Genís Bayarri

No revision comments

Frozen Version-2 f498679

Version 1 (earliest) Created 17th Mar 2022 at 10:37 by Genís Bayarri

Initial commit

Frozen Version-1 7272031

Creators and Submitter

Creators

Submitter

Genís Bayarri

Discussion Channels

BioExcel Workflows

Tutorial

Documentation

Citation

Hospital, A., & Bayarri, G. (2023). Python Amber Protein Ligand Complex MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.284.3

License

Apache License 2.0

Activity

Views: 2705 Downloads: 760

Created: 17th Mar 2022 at 10:37

Last updated: 14th Apr 2023 at 09:39

Python Amber Protein Ligand Complex MD Setup tutorial Version 3 (latest) Version 3 (latest) Version 2 Version 1 (earliest)