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 .
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to email@example.com, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.