Calculate a Boltzmann population for selected entries and add it as a property. This calculates the Boltzmann energy (property 'r_user_boltz_pop') and a normalized value ('r_user_normalized_boltz_pop'). See option Treat rows separately for details on how the normalized values are computed.
The script boltz_commandline.py is used to implement this node. This is a modified
boltz.py script to allow knime to communicate using the command line to specify input
and output structures instead of directly within Maestro.
Output Column Structure
Choose the output columns:
Input plus Output - The input columns are included in the output.
Output replaced within Input columns - The output columns are the same as the input, with the output structures replacing the input column selected
Output only - Only Output structures
Column containing structure
Select column in the data input table containing the structures
the temperature in degrees K at which the calculation is to be performed
the % population above which entries will be selected (e.g., 0.0% will accept all, 100.0% will accept none)
Energy property name
Which property to calculate the Boltzmann Energy
Treat rows separately
Whether the Boltzmann Population is calculated for each row (default) or for the entire table. If calculated for the entire table, then the normalized energy values are grouped for each molecule title. Otherwise, the normalized energy values are normalized for each row.
Input data table containing molecules in Maestro format
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