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