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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 ...
Work-in-progress
CWL version of the md_list.cwl workflow for HPC.