Workflow Type: Python

Protein MD Setup tutorial 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). The particular example used is the Lysozyme protein (PDB code 1AKI).

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 4 (latest) Created 14th Apr 2023 at 08:46 by Genís Bayarri

Update to BioBB 4.0.*

Frozen Version-4 d9d2714

Version 2 Created 22nd Nov 2022 at 09:38 by Genís Bayarri

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Frozen Version-2 f002100

Version 1 (earliest) Created 14th Mar 2022 at 10:06 by Genís Bayarri

Initial commit

Frozen Version-1 8e0746c
help Creators and Submitter
Hospital, A., & Bayarri, G. (2022). Python Protein MD Setup tutorial. WorkflowHub.

Views: 2131   Downloads: 329

Created: 14th Mar 2022 at 10:06

Last updated: 14th Apr 2023 at 08:48

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