Job Toolbar

The Job toolbar is used to make settings for a job and to start it. This toolbar is customized for each panel. The features on the toolbar are listed below, with a note on conditions on when the features are present.

Job name text box

Enter a name for the job in this text box.

Settings button menu

This button opens the Job Settings dialog box for the panel.

The arrow to the right opens a menu, from which you can make settings or perform actions that are related to the job or the panel.The menu items are described below. Many of these are custom items for particular panels.

  • Load Panel Options—Load a set of saved options for the current panel. Opens a Manage panel Options dialog box, in which the sets of saved options are listed. You can select a set from the list to make in the default (or clear the default), apply it to the panel, move up or down in the list, or delete from the list (and your user resources directory).

  • Save Panel Options—Save settings from the current panel, under panel_presets in your Maestro user resources directory. Opens a Save panel Options dialog box, in which you can name the set of options, and select Set as user default to make them the default settings for the panel. Note that the settings that are saved are not necessarily all of the panel settings.

  • Job Settings—Make and save settings for the incorporation of the job into the Maestro project, the job name, the host, the distribution of subjobs, and any other application-specific job settings. Opens the Job Settings dialog box for the panel.

  • Preferences—Set general preferences for running jobs. Opens the Preferences Panel at the Jobs - Starting section.

  • Read—Read an input file (configuration file for Desmond) and apply the settings in the file to the panel controls. Opens a file selector in which you can navigate to the desired input file.

    For Jaguar panels, this item opens the Jaguar Read file selector in which you can select a Jaguar input file to read. The settings in the input file are applied to the panel if you choose to read settings. Note that Maestro discards @, *, and # symbols when a Jaguar input file is read. This means that any counterpoise atoms, atoms for Hessian refinement, and constraints that were set in the input file are no longer set.

  • Write—Write the input files for the job but do not start it. The file names are based on the current job name, and the files are written to a subdirectory of the current working directory that is named with the job name.

    For Jaguar panels, this item opens the Jaguar Write file selector in which you can write out the input file or a batch file.

  • Edit—(Jaguar only) Opens the Edit Job Dialog Box, in which you can edit the entire input file or just the geometry (structure).

  • Reset Panel—Reset the values in the panel to their defaults.

  • Export Map—(FEP+ only) Export the FEP perturbation map to a map file. You can import this file into the FEP+ panel later on.

  • Export Map as PDF—(FEP+ only) Export the FEP perturbation map image to a PDF file.

  • Advanced Options—(FEP+ only) Specify options for the FEP Selectivity MD simulation or FEP+ perturbation calculations. Opens the Advanced Options dialog box, in which you can set the buffer size for the unit cell, set the simulation time and random seed, and choose the ensemble.

Job launch status button

This icon indicates the status when a job is launched from a panel. It starts spinning a few seconds after the job starts, and stops after 30 seconds. If a job fails to start, it changes to an exclamation point.

Clicking the icon opens the Monitor Panel so you can monitor the job.

Run button
Start button

Run the job with the current job settings.