Non-Equilibrium Switching Recovery [Utility] [FECalc]

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

  • Task-based/Affinity Prediction

  • Solution-based/Hit to Lead/Affinity Prediction/Free-Energy Calculations

  • Solution-based/Small Molecule Lead-opt/Affinity

Description

  • Purpose:

    • This Floe allows for the recovery of nonequilibrium switching (NES) results in case the NES Floe hangs.

  • Method Recommendations/Requirements:

    • Required input is the Recovery Dataset from the NES Floe that hung.

  • Expertise Level:

    • Regular

  • Compute Resource:

    • Minimal

  • Keywords:

    • Utility, FECalc

  • Related Floes:

    • Non-Equilibrium Switching [MD] [FECalc]

    • Equilibrium and Non Equilibrium Switching [MDPrep] [MD] [FECalc]

This Floe is used to recover the NES results in case the NES Floe hangs. Using as input the Recovery Dataset from NES, it will finish off the analysis of the NES results to produce the same output datasets and NES. The analysis will be based only on the data in the Recovery Dataset.

Promoted Parameters

Title in user interface (promoted name)

  • Affinity Dataset (DG) type: dataset_out: Affinity Output Dataset
    Default: affinity_dataset_output
  • Bound Dataset (bound) type: data_source: Bound Input Dataset
  • Ligand Affinity Experimental file (exp) type: file_in: The ligand affinity experimental file with affinities in units of kcal/mol or kJ/mol
  • NES Failure Dataset (fail) type: dataset_out: NES Output Failure Dataset
    Default: fail_dataset_output
  • NES Recovery Dataset (nes) type: data_source: NES Recovery Input Dataset
  • Output Dataset (out) type: dataset_out: Output dataset to write to
    Default: nes_dataset_output

Optional parameters (promoted names)

  • Bound Dataset (data_in) type: data_source: Bound Input Dataset
  • NES Failure Dataset (data_out) type: dataset_out: NES Output Failure Dataset
    Default: fail_dataset_output
  • Ligand Affinity Experimental file (lig_exp_file) type: file_in: The ligand affinity experimental file with affinities in units of kcal/mol or kJ/mol
  • NES Dataset (data_out) type: dataset_out: NES Output Dataset
    Default: nes_dataset_output
  • Affinity Dataset (data_out) type: dataset_out: Affinity Output Dataset
    Default: affinity_dataset_output
  • Output Dataset (nes_data_out) type: dataset_out: Output dataset to write to
    Default: nes_dataset_output
  • NES Recovery Dataset (data_in) type: data_source: NES Recovery Input Dataset