Workflow Type: Python
Stable

Mutations 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 3 (latest) Created 14th Apr 2023 at 09:55 by Genís Bayarri

Update to BioBB 4.0.*


Frozen Version-3 9b2f3fd

Version 2 Created 23rd Nov 2022 at 08:34 by Genís Bayarri

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Frozen Version-2 f03a997

Version 1 (earliest) Created 17th Mar 2022 at 13:25 by Genís Bayarri

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Frozen Version-1 e583822
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Citation
Hospital, A., & Bayarri, G. (2023). Python Protein MD Setup tutorial with mutations. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.290.3
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Views: 2000   Downloads: 445

Created: 17th Mar 2022 at 13:25

Last updated: 14th Apr 2023 at 09:56

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