Command-line workflows with BioExcel Building Blocks

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This tutorial aims to illustrate the process of building up a command-line workflow using the BioExcel Building Blocks library (biobb). The tutorial is based on the Protein Gromacs MD Setup Jupyter Notebook tutorial.

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Settings

Biobb modules used

• biobb_io: Tools to fetch biomolecular data from public databases.
• biobb_model: Tools to model macromolecular structures.
• biobb_md: Tools to setup and run Molecular Dynamics simulations.
• biobb_analysis: Tools to analyse Molecular Dynamics trajectories.

Software requirements:

• Python3
• Anaconda

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Tutorial

Click here to view tutorial in Read the Docs

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Version

May 2020 Release

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 Horizon Europe 101093290, EU H2020 823830, EU H2020 675728).

• (c) 2015-2020 Barcelona Supercomputing Center
• (c) 2015-2020 Institute for Research in Biomedicine

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