Maestro User Manual

Schrödinger Software Release 2015-2

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Chapter 1

Maestro 10.2 User Manual

1

Maestro User Manual

Chapter 1:

Maestro Overview

Maestro is the graphical user interface (GUI) for nearly all of Schrödinger’s computational

programs: BioLuminate, CombiGlide, ConfGen, Core Hopping, Desmond, Epik, Field-based

QSAR, Glide, Impact, Jaguar, Liaison, LigPrep, MacroModel, MCPRO

+

, Phase, Prime,

PrimeX, QikProp, QSite, SiteMap, Strike, and WaterMap. It contains tools for building,

displaying, and manipulating chemical structures; for organizing, loading and storing these

structures and associated data; and for setting up, submitting, monitoring, and visualizing the

results of calculations on these structures. Maestro’s Job Control facility manages jobs

submitted from Maestro and from the command line to both local and remote hosts. Maestro

can be run locally and submit jobs to any host that you have access to. 

The Maestro interface uses the OpenGL graphics tools, and can take advantage of hardware

graphics capabilities, including stereo viewing capabilities. Maestro runs on Linux, Mac and

Windows platforms. For information on Maestro requirements, software and hardware, see

Chapter 2

 of the Installation Guide. For information on configuring stereo viewing, see

Section 4.7 on page 74

.

This manual contains an introduction to the Maestro graphical user interface (GUI) and a

description of how to use Maestro’s settings, panels, and features to build, import, and manipu-

late molecular structures. No prior knowledge of Maestro is assumed. If you cannot find the

information you are looking for in this document, see the Maestro online help. For help with

preparing and starting computations, see the user manual for the related product. For help with

Job Control, see the 

Job Control Guide

.

This chapter provides an overview of Maestro—the general interface design, Maestro projects,

Maestro workflow, and running jobs from Maestro.

1.1

General Interface Design

The Maestro interface is built on the Qt toolkit, and inherits many standard features from Qt.

The design follows most common interface conventions, but it has some characteristics that are

unique. The general operation of the Maestro interface is described in this section. Specific

features are described in the relevant sections or chapters. 

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Chapter 1: Maestro Overview

Schrödinger Software Release 2015-2 

2

1.1.1

Maestro Windows

Maestro is based on a main window, from which you can open a range of secondary windows

for the performance of various tasks. The main window is described in detail in 

Chapter 2

.

Most of the windows that are opened from Maestro are amodal, and are called panels. More

than one panel can be open at any given time, and a panel need not be closed for an action to be

carried out. Some of the panels are docked by default into the main window. You can undock

them and place them wherever you want, and you can redock them, using the docking button.

If you do not want the panels to be docked, deselect 

Allow docking of panels

 under 

General 

→

Panels 

in the 

Preferences

 panel (see 

Section 14.1.6 on page 339

). Panels can be closed with

CTRL+W

 or the close button on the title bar.

Maestro also has dialog boxes, most of which are modal: you must click 

OK

 to carry out the

action and you cannot open any of the panels while the dialog box is open. There are also some

dialog boxes that allow you to carry out limited operations in the Workspace or in a panel. 

1.1.2

Mouse Functions

Maestro supports common mouse functions: 

• The left button (button 1) is used for selecting: choosing menu items, clicking buttons and

selecting objects. This button is also used for resizing and moving panels. In the descrip-

tion of mouse actions, “click” always means left-click. 

• The right button (button 3) is used for opening a shortcut (context-sensitive) menu, where

these menus are available. 

• Shift-click is used to select a contiguous range of items in a list, and control-click is used

to select and deselect a single item in a list without affecting the selection of other items. 

• Dragging operations are supported. For instance, in the Workspace, dragging selects mul-

tiple objects. In the Project Table, dragging selected entries allows you to reposition the

entries; dragging a column heading moves the column; dragging on the boundary of a

row or column resizes the row or column.

• The scroll wheel is supported for scrolling vertically in tables, lists, and text areas. In

lists, scrolling is equivalent to using the 

UP ARROW

 and 

DOWN ARROW

 keys. In tables,

the table scrolls one line at a time, or, with the 

SHIFT

 key, one page at a time.

There are also specialized mouse functions in the Workspace, which are described in

Section 2.8 on page 31

.

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Chapter 1: Maestro Overview

Maestro 10.2 User Manual

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If the handedness on your mouse is set to “left”, the mouse functions are the opposite of those

described: the right button is used for picking, and the left button is used for shortcut menus. 

Maestro is designed for the use of a three-button mouse, but provides settings for a two-button

mouse and a trackpad, which are automatically detected and applied. 

You can customize the mouse button actions in the 

Customize Mouse Actions

 panel—see

Section 13.3 on page 321

 for details.

1.1.3

Keyboard Shortcuts and Shortcut Menus

Maestro supports keyboard shortcuts in some of its panels, including the main window. These

shortcuts are documented with the relevant panel. The shortcut keys do not work if you have

NUM LOCK

, 

CAPS LOCK

, or 

SCROLL LOCK

 enabled.

The 

PAGE UP

, 

PAGE DOWN

, 

HOME

, and 

END

 keys are supported in tables. 

The 

F1

 key opens the help topic for the panel, and is equivalent to clicking the 

Help

 button.

Panels that are not docked into the Workspace can be closed with 

CTRL+W

.

Maestro supports the use of shortcut menus, which are opened by right-clicking. A standard set

of menu items, along with the corresponding keyboard shortcuts, is available in any text input

area: 

Undo

  (

CTRL+Z

, 

Z

), 

Redo

  (

CTRL+SHIFT+Z, 



Z

), 

Cut

  (

CTRL+X

, 

X

), 

Copy

(

CTRL+C

, 

C

), 

Paste

 (

CTRL+V

, 

V

), 

Delete

, and 

Select All

 (

CTRL+A

, 

A

). 

1.1.4

File and Directory Selection

The Maestro dialog box that is used for selecting a file, a project, or a directory is a fairly stan-

dard file selector, but also has some custom features, some of which depend on the particular

task to be performed with the file. File selectors contain the following features:

• Path option menu—This option menu lists all the parents in the current path, as well as

recent locations (the path history). You can use this option menu to select the directory

whose contents are displayed in the area below. The latest directory choice is displayed as

the selected item in this menu.

• Navigation buttons—These buttons allow you to navigate through the history of the

directory choices made, navigate up to the parent directory, or create a new subdirectory

(folder) in the current directory.

• View buttons—These buttons allow you to switch between a list view and a view that

provides details on the files and directories listed. 

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