Annealing Plot

An Annealing Plot dialog is used to show plots of the energy (Heat of Formation) and RMS Gradient Norm of the energy versus molecule number ("Conformations") for a series of molecules in a molecule group.  The molecules are ordered according to increasing energy.  This dialog is accessible if the parent view window's current molecule was loaded from an Ampac result file generated from an Ampac Annealing calculation, and if the molecule has not been modified.

The Annealing Plot dialog for the active view window is opened and / or activated by selecting "Annealing..." from the Results Menu of the main window or the context popup menu of the active view window.

While this dialog is open the current molecule in the parent view window is read-only, i.e., it cannot be modified, though it can be deleted from the molecule group.  When a molecule is deleted from a group, its corresponding point on the plot is simply removed.

See the Ampac Calculation Setup dialog and the Ampac Manual for details on how to set up Annealing calculations and interpret the results.

An Annealing Plot dialog is similar in appearance and functionality to a Reaction Path Plot dialog, though the meaning of the plots differ, of course.

Example

The general features and usage of the Annealing Plot dialog can be found in Result Plots and Spectra.  That section includes detailed information on manipulating the plots, such as showing / hiding, zooming, printing, and changing units.  A specific example of an annealing plot is given below.

Figure 1.  A view window of the molecule from an Ampac Annealing input file.

 

Figure 2.  The Annealing Plot dialog (left) for the molecule group in the view window on the right.  The active molecule is the lowest energy, optimized structure found by an Ampac Annealing calculation, starting with the molecule shown in Figure 1.

 

Figure 3.  The same Annealing Plot dialog view window as in Figure 2, but the active molecule is the now the third-lowest energy, optimized structure of the group.  Inspection of the corresponding Ampac Calculation Summary dialog shows that this structure is a local minimum, as is the structure in Figure 2.