MD API Dataset Converter [Utility]

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

• Product-based/Molecular Dynamics

• Role-based/Computational Chemist

• Role-based/Medicinal Chemist

• Task-based/Molecular Dynamics

• Solution-based/Hit to Lead/Affinity Prediction/STMD

Description

• Purpose

  • This Floe has been design to convert deprecated datasets produced by running Floes in the MD affinity 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. The MD floes have been updated to automatically perform the datasets conversion and no action is required by thu users. However, dataset conversion is required for old datasets produced by custom customer 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

Title in user interface (promoted name)

• Failed Dataset (fail) type: dataset_out: Output dataset of failed calculations.

  Default: failed_dataset
• Deprecated Datarecord (in) type: data_source: Deprecated MD API Input Dataset
• New MD API Dataset (out) type: dataset_out: The new MD Dataset compatible with the new MD Affinity floes

Optional parameters (promoted names)

• Deprecated Datarecord (data_in) type: data_source: Deprecated MD API Input Dataset
• Failed Dataset (data_out) type: dataset_out: Output dataset of failed calculations.

  Default: failed_dataset
• New MD API Dataset (data_out) type: dataset_out: The new MD Dataset compatible with the new MD Affinity floes