How can I use Jaguar to create and display electrostatic potential and electrostatic density maps?

The molecular electrostatic potential (ESP) can be visualized in one of two ways: as an isosurface, or as a mapping onto an isosurface. The latter method is more common. To calculate the data required for visualization of the ESP, choose Surfaces from the list of available properties in the Properties tab of the Jaguar panel, and select the Electrostatic potential and Electron density options. (The corresponding settings for the gen section of the Jaguar input file are iplotesp=1 and iplotden=1.)

When the job is incorporated into Maestro, click the S button in the Aux column of the Project Table for the entry, to open the Surface Table panel. By default, an isosurface for the ESP is displayed in the Workspace. To change this to a map of the ESP onto the electron density surface:

• Select the electron density and deselect the ESP in the V column.
• Click Display Options.
  The Display Options dialog box opens.
• Select Map values from volume data.
• Choose Electrostatic potential from the list of available properties to map.

You can also control the color spectrum used for the mapping, as well as the range of ESP values to be mapped onto that spectrum.

Keywords: Jaguar, surface, visualize, view

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