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ESP 1

Workflow

ESP charges

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

[Requires: LigPrep, Jaguar]

Quantum MechanicsLigPrepJaguar
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+-3Table Creator Molecule Writer(from MAE) Jaguar Minimization Run Maestro Command Jaguar Charges Run Maestro LigPrep Semiempirical NDDO 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+-3Table Creator Molecule Writer(from MAE) Jaguar Minimization Run Maestro Command Jaguar Charges Run Maestro LigPrep Semiempirical NDDO

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Get this workflow from the creator’s website: Link

Nodes

ESP 1 consists of the following 8 nodes(s):

Plugins

ESP 1 contains nodes provided by the following 2 plugin(s):