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Jaguar Charges

Schrödinger extension for KNIME Workbench version by Schrödinger

Calculate charges by fitting Electrostatic Potential Charges (ESP) to atom centers.

Backend implementation

scripts/jaguarCLI.py run by cmdRunner.py
The script jaguarCLI.py is passed to cmdRunner.py to implement this node.


Include log file
Include the Jaguar log file as a column in the output table
Include output
Include the Jaguar output as a column in the output table
Hartree-Fock, Density Functional (default)
Basis set
lacvp** (default), user-defined
Solvent Model
Only PBF (Poisson-Boltzmann solver) is supported.
Select the available solvent from a list: water, cyclohexane, carbon_tet, benzene, chlorobenzenedichloroethane, nitrobenzene, dmso, tetrahydrofuran, chloroform, dichloromethane, dimethylformamide.
Molecular charge
Molecular charge of the input structure(s); note that this setting is applied to all rows in the input table. This option can either be auto: Automatically determine the formal charge of every input structure. or an integer value: set the charge of the molecule explicitly to value
Spin multiplicity
Spin multiplicity of the input structure(s); note that this setting is applied to all rows in the input table

Input Ports

Molecules in Maestro format

Output Ports

Molecules with charges in Maestro format

Best Friends (Incoming)

Best Friends (Outgoing)



To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:


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