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Entropy Calculation

Schrödinger Nodes for Suite2018-1 version 0.0.1.7B27VcMf4_L7A58S5A8G55JS by Schrödinger

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

Input data table containing molecules in Maestro format

Output Ports

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

Views

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

Update Site

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

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