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ESP

ESP charges

Run a semi-empirical and a Jaguar optimization job. Display the ligand ESP charges in Maestro.

[Requires: LigPrep, Jaguar]

ESP charges:Run a semi-empirical and a Jaguar optimization job. Display the ligand ESP charges in Maestro.[Requires: LigPrep, Jaguar]Molecules (SMILES)%file%6-31G** LabelsIn waterESP atom chargesIonizer 7+-3 ESPSurfaces[configurable]Table Creator Molecule Writer(from MAE) Jaguar Minimization Run Maestro Command Jaguar Charges Run Maestro LigPrep Semiempirical NDDO Jaguar SinglePoint Energy Run Maestro ESP surface ESP charges:Run a semi-empirical and a Jaguar optimization job. Display the ligand ESP charges in Maestro.[Requires: LigPrep, Jaguar]Molecules (SMILES)%file%6-31G** LabelsIn waterESP atom chargesIonizer 7+-3 ESPSurfaces[configurable]Table Creator Molecule Writer(from MAE) Jaguar Minimization Run Maestro Command Jaguar Charges Run Maestro LigPrep Semiempirical NDDO Jaguar SinglePoint Energy Run Maestro ESP surface

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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On NodePit since: 2023-05-25
Last update: 2024-11-23
Created with KNIME version: v4.3.2
Tags: Quantum MechanicsLigPrepJaguar

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