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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).

Licensed under the Apache License 2.0, see the file LICENSE for details.

Version History

Version 2 (latest) Created 1st Jul 2021 at 15:51 by Douglas Lowe

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Version 1 (earliest) Created 7th May 2021 at 14:51 by Douglas Lowe

Uses GROMACS 2020.4 and BioExcel Building Blocks version 3.5. Taken from Git commit a81b483


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Citation
Lowe, D., Bayarri, G., & Hospital, A. (2021). Protein MD Setup tutorial using BioExcel Building Blocks (biobb). WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.120.2
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Views: 1720   Downloads: 9

Created: 7th May 2021 at 14:51

Last updated: 17th Mar 2022 at 09:01

Last used: 11th Aug 2022 at 12:10

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