Non-Equilibrium Switching Recovery [Utility] [FECalc]¶
Solution-based/Hit to Lead/Affinity Prediction/Free-Energy Calculations
Solution-based/Small Molecule Lead-opt/Affinity
This Floe allows for the recovery of nonequilibrium switching (NES) results in case the NES Floe hangs.
Required input is the Recovery Dataset from the NES Floe that hung.
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.
Title in user interface (promoted name)
- Affinity Dataset (DG) type: dataset_out: Affinity Output DatasetDefault: 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 DatasetDefault: fail_dataset_output
- NES Recovery Dataset (nes) type: data_source: NES Recovery Input Dataset
- NES Dataset (out) type: dataset_out: NES Output DatasetDefault: nes_dataset_output