Nonequilibrium 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 file from the NES Floe that hung.

  • Expertise Level:

    • Regular

  • Compute Resource:

    • Minimal

  • Keywords:

    • Utility, FECalc

  • Related Floes:

    • Nonequilibrium Switching [MD] [FECalc]

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

This Floe is used to recover the NES results in case the NES Floe hangs. Using as input the recovery file 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 file.

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. Syntax: <Lig_name> <Affinity> <Error> <Units: kcal/mol or kJ/mol>
  • NES Failure Dataset (fail) type: dataset_out: NES Output Failure Dataset
    Default: fail_dataset_output
  • NES Dataset (out) type: dataset_out: NES Output Dataset
    Default: nes_dataset_output
  • NES Recovery File (recovery) type: file_in: NES Recovery Input File

Optional parameters (promoted names)

  • 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. Syntax: <Lig_name> <Affinity> <Error> <Units: kcal/mol or kJ/mol>
  • Output Dataset (nes_data_out) type: dataset_out: Output dataset to write to
    Default: nes_dataset_output
  • Affinity Dataset (data_out) type: dataset_out: Affinity Output Dataset
    Default: affinity_dataset_output
  • NES Failure Dataset (data_out) type: dataset_out: NES Output Failure Dataset
    Default: fail_dataset_output
  • NES Dataset (data_out) type: dataset_out: NES Output Dataset
    Default: nes_dataset_output
  • NES Recovery File (file) type: file_in: NES Recovery Input File
  • Bound Dataset (data_in) type: data_source: Bound Input Dataset