MD API Dataset Converter [Utility]ΒΆ

  • Purpose

    • This floes has been design to convert deprecated datasets produced by running floes in the MD packages with version < 5.0.0. In Particular the datasets generated by the floes: Bound Protein-Ligand MD, Ligand Bound and Unbound Equilibration for NES and Solvate and Run MD. After the conversions the datasets will be fully compatible with the updated MD Affinity Package floes

    • Method Recommendations/Requirements:

      • One input is required:

        • The Deprecated Dataset to be converted

  • Expertise Level:

    • Regular

  • Compute Resource:

    • Low

  • Keywords:

    • MD, Utility

  • Related Floes:

    • Ligand Bound and Unbound Equilibration for NES [MDPrep] [MD]

    • Bound Protein-Ligand MD [MDPrep] [MDRun]

    • Solvate and run MD [MDAnalysis]

Promoted Parameters

  • out (dataset_out) : The new MD Dataset compatible with the new MD Affinity floes
  • in (data_source) : Deprecated MD API Input Dataset
  • fail (dataset_out) : MD Dataset Failures out