Workflows
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Created At
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Workflow type
Jupyter7
Common Workflow Language3
Galaxy2
Submitter
Douglas Lowe7
Genís Bayarri3
Robin Long1
Oliver Woolland1
Team
BioBB Building Blocks10
Air Quality Prediction2
Space
BioExcel10
Independent Teams2
Creator
Genís Bayarri7
Adam Hospital7
Douglas Lowe6
Oliver Woolland1
Collection
Tutorials for BioExcel Building Blocks (BioBB)7
Interactive Jupyter Notebooks for FAIR and reproducible biomolecular simulation workflows7
BioExcel Building Blocks (BioBB) Protein MD Setup Tutorials2
Scientific disciplines
Biochemistry, Genetics and Molecular Biology10
Earth and Planetary Sciences2
Maturity
Stable7
Work-in-progress5
12
Workflows visible to you, out of a total of 12
Work-in-progress
CWL version of the md_list.py workflow for HPC. This performs a system setup and runs a molecular dynamics simulation on the structure passed to this workflow. This workflow uses the md_gather.cwl sub-workflow to gather the outputs together to return these. To work with more than one structure this workflow can be called from either the md_launch.cwl workflow, or the md_launch_mutate.cwl workflow. These use scatter for parallelising the workflow. md_launch.cwl operates on a list of individual ...
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Work-in-progress
CWL version of the md_list.cwl workflow for HPC.
