The Jaguar Panel

The Jaguar panel is the main interface between Maestro and Jaguar. In this panel, you can set up input files for a range of Jaguar jobs, and start the jobs. To open the panel, choose Quantum Mechanics in the Task Tool, then choose the task or calculation type.

Most of the Jaguar panel is occupied by a set of tabs in which you can make settings for jobs. These tabs are described in the help topics for the various instances of the panel.

• Single Point Energy Panel
• Optimization Panel
• Relaxed Coordinate Scan Panel
• Rigid Coordinate Scan Panel
• Transition State Search Panel
• IRC Panel
• Reaction Panel
• pKa Panel
• Counterpoise Panel

You can select multiple structures as input for many kinds of Jaguar calculations. When you do, Maestro creates a script that runs the calculation for each structure independently. These independent calculations can be run across multiple processors. For more information, see Running Jaguar Jobs.

Below the tabs are a text box for adding keywords to the input file to add to or override settings in the panel, and the Job toolbar, which is described in Starting Jobs from Maestro. The keywords are added to the gen section, see The gen Section of the Jaguar Input File. Some of the items on the Settings button menu are described in later sections of this chapter.