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