Docker Amber Protein Ligand Complex MD Setup tutorial
Version 2 (latest)

Version 2 (latest)

Version 1 (earliest)

View on GitHub

Download RO-Crate

Workflow Type: Docker

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/818?version=2

DOI: 10.48546/workflowhub.workflow.818.2

Version History

Version 2 (latest) Created 6th Aug 2025 at 13:18 by Genís Bayarri

Update to 5.1.*

Frozen Version-2 37550ca

Version 1 (earliest) Created 22nd Apr 2024 at 11:11 by Genís Bayarri

Initial commit

Frozen Version-1 f498e16

Creators and Submitter

Creators

Submitter

Genís Bayarri

Discussion Channels

BioExcel Workflows

Tutorial

Documentation

Download from GHCR

Citation

Hospital, A., & Bayarri, G. (2025). Docker Amber Protein Ligand Complex MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.818.2

License

Apache License 2.0 (Apache-2.0)

Activity

Views: 2395 Downloads: 1149

Created: 22nd Apr 2024 at 11:11

Last updated: 6th Aug 2025 at 14:34

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