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https://github.com/bioexcel/biobb_wf_command-line

This tutorial aims to illustrate the process of building up a command-line workflow using the BioExcel Building Blocks library (biobb).

https://github.com/bioexcel/biobb_wf_command-line

Science Score: 13.0%

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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).

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Created about 6 years ago · Last pushed over 1 year ago
Metadata Files
Readme License

README.md

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

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

Owner

  • Name: BioExcel
  • Login: bioexcel
  • Kind: organization

Center of Excellence for Computational Biomolecular Research

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