Entropy Calculation

This script calculates an entropy and Boltzmann-weighted energy (in kJ/mol) for multi-entries. The user can control the temperature (in K). The energy property used is the MacroModel relative energy, detected by the regular expression "r_mmod_Relative.*Energy.*". If that property does not exist in the input structure then the relative energy property must be specified .

Backend implementation

$SCHRODINGER/run entropy_calc.py

Options

Column containing structure
Select column in the data input table containing the structures
Treat rows separately
Whether there should be one result or one result for each row. When checked, the input data is included in the output
Temperature
Temperature in Kelvin
Property to use
Which energy property is used

Input Ports

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Input data table containing molecules in Maestro format

Output Ports

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Entropy Calculations consist of Title, Entropy, Boltzmann Energy, and Partition Function. The input data is automatically included when the Treat rows separately option is checked

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Std output/error of Entropy Calculation
Std output/error of Entropy Calculation

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Links

Developers

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Installation

To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Schrödinger
Plugin version: 24.1.135.v202402072122
On NodePit since: 2023-12-06
Last update: 2024-04-26
KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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