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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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