IconJaguar NMR Shielding Constants0 ×

Schrödinger Nodes for Suite2018-1 version 0.0.1.7B27VcMf4_L7A58S5A8G55JS by Schrödinger

Calculate NMR shielding constants by running a Jaguar single point energy calculation with the NMR option turned on (keyword nmr=1).

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
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
Parameter flow variables
Any valid option for this node can be specified through flow variables. Only String variables are accepted.
Usage:
Flow variable prefix keyword: JaguarNMR
Note: To specify an option as flow variable, the flow variable name should be like:
keyword-option_name for single-dash option
keyword--option_name for double-dash option

To add a new option with value, specify the option_name and the corresponding value through flow variable.

To add a new option without value, specify the option_name and the value as _on_ through flow variable.

To override an existing option's value in the command line, just specify the option_name and the new value through the flow variable.

To remove an existing option from command line, just specify the option_name and the value as _off_ through the flow variable.

To pick the value from a column in the input table, specify the option_name and the value as :column_name: through the flow variable. Any column other than String, Integer and Double types will be written to a file and the file name is added as the option value.

Input Ports

Molecules in Maestro format

Output Ports

Molecules with NMR shielding constants in Maestro format

Update Site

To use this node in KNIME, install Schrödinger Nodes for Suite2018-1 from the following update site:

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