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Jaguar Charges

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 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.

Options

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
Theory
Hartree-Fock, Density Functional (default)
Basis set
lacvp** (default), user-defined
Solvent Model
Only PBF (Poisson-Boltzmann solver) is supported.
Solvent
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

Icon
Molecules in Maestro format

Output Ports

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Molecules with charges in Maestro format

Best Friends (Outgoing)

Workflows

Installation

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

KNIME 4.2
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Developers

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