This tutorial aims to illustrate the process of building up a CWL workflow using the BioExcel Building Blocks library (biobb). The tutorial is based on the Protein Gromacs MD Setup Jupyter Notebook tutorial.
Follow these links to install the required software.
- cwltool: Common Workflow Language tool description reference implementation.
- docker: Docker container platform.
Create a workspace for this tutorial by following the instructions in this link.
- template: Example setup for working with biobb CWL workflows.
These are installed in your workspace by using the CWL template above.
- biobb_adapters: Biobb tool collection (includes the tools listed below).
- biobb_io: Tools to fetch data to be consumed by the rest of the Biobb building blocks.
- 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.
Click here to view tutorial in Read the Docs
June 2020 Release
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.
