Active Learning FEP+ - Job Settings Dialog Box

The Job Settings dialog box is used to specify settings that are used when starting jobs from Maestro. Settings are stored for each application (with a few exceptions).

To open this dialog box, click the Job Settings button in the Job Toolbar,

or click the arrow next to this button and choose Job Settings.

Features
Additional Resources

Active Learning FEP+ - Job Settings Dialog Box Features

Output section
- Incorporate option menu
Job section
- FEP+ Web Services Project option menu
Hosts section
Action buttons

Output section

This section provides options for handling the output of the job.

Incorporate option menu

Choose the manner in which the structural and property results of the calculation are incorporated into the project. The menu can have one or more of the following options:

Append new entries as a new group: Each structure in the output file is added to the project as a new entry, and the entries are grouped. The group name is set to the name of the file from which the entries were read, minus the extension. This is the default option.
Append new entries in place: Each new entry is added to the project immediately below its source entry, i.e. the entry that was used as input for the job. If there is no source entry, the new entry is added to the end of the entry list in the project as an individual entry.
Do not incorporate: No change is made to the project when the job is complete. This option is always present on the menu.

The choice that you make from this menu is persistent for a given job type: the next time you run a job of that type, the incorporation mode that you last used is the default mode. The incorporation mode is stored as a preference by Maestro, so the choice persists across Maestro sessions.

Job section

This section provides options for naming the job and, when you submit to FEP+ Web Services, choosing the project to submit to. Type a name for the job in the Job Name text box.

FEP+ Web Services Project option menu: Select the FEP+ Web Services project to submit the job to. This menu is available only if you have purchased FEP+ Web Services, and is enabled only when Submit to Web Services is selected in the panel. You must select a project before you start the job.

Hosts section

Driver host option menu: Choose the host on which to run the main job that drives the workflow. This host uses CPUs only.
FEP GPU subhost option menu: Choose the GPU host on which to run the FEP+ subjobs. This menu is not available when Submit to Web Services is selected in the panel, because the FEP+ calculations are then run through FEP+ Web Services.
ML GPU subhost option menu: Choose the GPU host on which to run the machine learning subjobs that build the model used to select ligands.
CPU subhost option menu: Choose the host on which to run the CPU subjobs, and set the maximum number of processors to use.

Action buttons

When you finish making settings, click one of these buttons:

OK—Save the settings and close the dialog box.
Cancel—Discard your changes and close the dialog box.