BioExcel Building Blocks tutorials: Command-line workflows

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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Topics

Molecular dynamics Protein structure analysis Structure analysis

Collections

BioExcel

Details

License:: Apache-2.0
Maturity:: Emerging
Cost:: Free of charge
Tool Type:: workflow
Operating Systems:: Linux, Mac, Windows
Programming Languages:: Python
Added:: 5/28/2020
Last Updated:: 6/16/2020

Operations

Data Inputs & Outputs

Molecular dynamics

Inputs

Protein structure
- PDB

Outputs

Publications

DOI: 10.1038/s41597-019-0177-4

PMID: 31506435

PMCID: PMC6736963

Documentation

Other

https://biobb-wf-command-line.readthedocs.io/en/latest/index.html

Read the Docs workflow documentation

Downloads

Source code
Version: 1.0
https://github.com/bioexcel/biobb_wf_command-line

Links

Repository

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

(Tutorial in GitHub)

Other

http://mmb.irbbarcelona.org/biobb/availability/tutorials/command-line

(Tutorial in HTML)

Other

https://biobb-wf-command-line.readthedocs.io/en/latest/index.html

(Tutorial in Read the Docs)

Related Tools

biobb

Relation: uses

gromacs

Relation: uses

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