Workflow Type: Python
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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).
- (c) 2015-2023 Barcelona Supercomputing Center
- (c) 2015-2023 Institute for Research in Biomedicine
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.*
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Version 2 Created 22nd Nov 2022 at 09:38 by Genís Bayarri
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Version 1 (earliest) Created 14th Mar 2022 at 10:06 by Genís Bayarri
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Hospital, A., & Bayarri, G. (2023). Python Protein MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.276.3
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Views: 2816 Downloads: 745
Created: 14th Mar 2022 at 10:06
Last updated: 14th Apr 2023 at 08:48
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