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

Input ports

1. Type: Table
   Molecules in Maestro format
   Input data table containing molecules in Maestro format

Output ports

1. Type: Table
   Entropy Calculations
   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