Command-line workflows with BioExcel Building Blocks¶
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.
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
Tutorial¶
Click here to view tutorial in Read the Docs
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 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.
