Metadynamics Analysis Panel

This panel analyzes a metadynamics calculation and displays a plot of the free energy as a function of the collective variables (CVs) used for the calculation. You can analyze calculations with one or two collective variables.

To open this panel: click the Tasks button and browse to Classical Simulation → Metadynamics Analysis.

  • Features
  • Additional Resources

Metadynamics Analysis Panel Features

Input file text box and Browse button

Specify the output config file (-out.cfg) of the metadynamics job that you want to use for the analysis. Enter the file name in the text box, or click Browse and navigate to the file.

When the file is opened, the analysis starts. It may take a minute or two for the analysis to run. When it finishes, the plot is displayed.

Note: If you started your metadynamics run from Maestro, the analysis is performed as part of the job. You can load the analysis results by using the Read Plot Data button.

Plot toolbar

The toolbar has tools for manipulating the plot and for saving images. The buttons that are common to all plot toolbars are described in the Plot Toolbar topic.

Plot area

The plot is displayed in this area. If one variable was used in the metadynamics calculation, a line plot is displayed. If two variables were used, a contour plot is displayed, colored according to the values of the free energy, with a color legend to the right of the plot. The values of the coordinates and of the function are displayed above the plot when the pointer is in the plot area.

Show grid option

Show grid lines on the plot.

Offset to zero option

Add an offset to the free energies value so that the minimum value displayed is zero. This allows you to examine the relative free energies.

Angle units option menu

Choose the units to use for angles and dihedrals, from radians or degrees.

Read Plot Data button

Read the plot data from an analysis. Opens a file selector, in which you can navigate to and select a file. The file extension is .fes (for Free Energy Surface). When you run a metadynamics job from Maestro, the analysis is done automatically.

Write Plot Data button

Write the plot data to a file. Opens a dialog box, in which you can name the file, which is written with the extension .fes (for Free Energy Surface).

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