Boltzmann Populations Panel

Calculate the Boltzmann populations of a set of structures at a specified temperature according to a specified energy property. The populations are added to the structures in the project.

To open this panel: click the Tasks button and browse to Structure Analysis → Calculate Boltzmann Populations.

  • Features

Boltzmann Populations Panel Features

Use structures from option menu

Choose the structure source for the current task.

  • Project Table (n selected entries)—Use the entries that are currently selected in the Project Table or Entry List. The number of entries selected is shown on the menu item. An icon is displayed to the right which you can click to open the Project Table and select entries.
  • Workspace (n included entries)—Use the entries that are currently included in the Workspace, treated as separate structures. The number of entries in the Workspace is shown on the menu item. An icon is displayed to the right which you can click to open the Project Table and include or exclude entries.
Open Project Table button

Open the Project Table panel, so you can select or include the entries for the structure source.

Source energy property option menu

Choose the energy property used to calculate the populations from this option menu. The property must include "Energy" or "energy" in the property name, but not "Zero_Point_Energy"; in other words, it must be a valid energy property. If no suitable energy is found in the project, a warning is issued.

Source energy unit option menu

Choose the unit for the source energy from this option menu.

Temperature text box

Specify the temperature for calculating the populations.

Population property text box

Specify the name of the population property.

Reset button

Reset the panel to its default values.

Run button

Click this button to calculate the population property.