Trajectory Player — Export Structures Dialog Box

Export structures from frames in a trajectory to the Maestro project or to a file. The entry title for each frame contains the entry title for the trajectory structure and the frame number. The entry group title provides information on the choice of frames.

To open this dialog box, click the Export button in the Trajectory Player and choose Structures.

  • Features
  • Additional Resources

Export Structures Dialog Box Features

Export to options

Select an option for the location of the structures, from Project Table or File. If you select File, enter the file name in the text box below the option, or click Browse to navigate to the location and name the file. The allowed file formats are: Maestro and Desmond CMS. Structures exported to the Project Table are added as an entry group, with a name that identifies the frames exported.

Frames options

Select an option for the frames to export from the trajectory. The number of entries generated is shown in parentheses after the option. The first two options are available only for export to the Project Table or to a Maestro file.

  • One per step—Export one frame for each trajectory step. The step value is the number of frames that the trajectory advances when stepping through or playing the trajectory; if the step value is K, then every Kth frame is exported. This option allows you to export frames at a specified interval. Each frame is exported as a single entry. The initial frame is defined by the range of the trajectory that is set in the trajectory toolbar, unless overridden by the Limit range controls (see below). This option is available when the step value set in the Playback Settings is greater than 1.

  • All in range—Export all frames in the current range, regardless of the step used when viewing the trajectory. that are selected in the Frame control section of the Trajectory panel. Each frame is exported as a single entry.

  • Current frame only—Export the current frame as a single entry. This is the only available option for files in CMS format.

Limit range option and text boxes

Limit the range of frames exported from the trajectory to those specified in the Start and End text boxes. The limit can be applied for the One per step and All in range options, for which this feature is present. The default limits are set from the start and end sliders in the trajectory toolbar.

Split by component option

Split the current frame into its components, to produce multiple entries. How many entries are produced and their composition depends on the simulation. For Desmond simulations, the possible entries consist of: the full system, the solute, the solvent, the membrane, ions added for neutralization, positive ions from added salt, negative ions from added salt. This option is present when Current frame only is selected, and is applicable only for export to the Project Table or to a Maestro file.

Structures options

Specify the structures to export from each frame.

  • All—Export all structures in the frame.
  • Specified atoms (ASL)—Export only the atoms specified by the ASL expression in the text box below. These standard atom selection controls allow you to select the atoms to export. If you already have a Workspace atom selection, the Load Selection button is active, and you can click it to obtain an ASL expression from the Workspace selection.

Related Topics