Icon

ESP 1

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+-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

Nodes

Extensions

Links

Download

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

Download Workflow
On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: Quantum MechanicsLigPrepJaguar

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!