Workflow Type: Python

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 3 (latest) Created 14th Apr 2023 at 09:32 by Genís Bayarri

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Frozen Version-3 5b00d82

Version 2 Created 23rd Nov 2022 at 08:41 by Genís Bayarri

Update to BioBB 3.8.*

Frozen Version-2 31c1fa5

Version 1 (earliest) Created 17th Mar 2022 at 10:27 by Genís Bayarri

Initial commit

Frozen Version-1 9427bff
help Creators and Submitter
Hospital, A., & Bayarri, G. (2023). Python Amber Protein MD Setup tutorial. WorkflowHub.

Views: 979

Created: 17th Mar 2022 at 10:27

Last updated: 14th Apr 2023 at 09:33

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