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)

Optional Inputs

Ligand Affinity Experimental file (exp): 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>

  • Type: file_in