Research Object Crate for Molecular Dynamics Simulation

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 input molecule files. md\_launch\_mutate.cwl operates on a single input molecule file, and a list of mutations to apply to that molecule. Within that list of mutations, a value of 'WT' will indicate that the molecule should be simulated without any mutation being applied.

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License

Apache-2.0

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