Python Protein MD Setup tutorial with mutations
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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.

SEEK ID: https://workflowhub.eu/workflows/290?version=1

DOI: 10.48546/workflowhub.workflow.290.1

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

No revision comments

Frozen Version-2 f03a997

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

Initial commit

Frozen Version-1 e583822

Creators and Submitter

Creators

Submitter

Genís Bayarri

Discussion Channel

BioExcel Workflows

Citation

Bayarri, G., & Hospital, A. (2022). Python Protein MD Setup tutorial with mutations. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.290.1

License

Apache License 2.0

Activity

Views: 2097 Downloads: 481

Created: 17th Mar 2022 at 13:25

Last updated: 14th Apr 2023 at 09:56

Python Protein MD Setup tutorial with mutations Version 1 (earliest) Version 3 (latest) Version 2 Version 1 (earliest)