Non-Equilibrium Switching Recovery [Utility] [FECalc]ΒΆ

Category Paths

  • 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


  • 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
  • NES Dataset (out) type: dataset_out: NES Output Dataset
    Default: nes_dataset_output