MacroModel Quick Start Guide - ISP

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Chapter 2: Using MaestroFigure 2.12. The Measurements panel showing the Dihedrals tab.2.10.1 Generating DataThis exercise demonstrates how to create properties from measurements for a set ofconformers. The properties are automatically added to the Project Table.1. Import the structures in Filter.mae, using the directions in Section 2.1 on page 5.The structures are imported as a new entry group, and are selected.2. Include one of the entries in the Workspace (click the In column).3. Choose Tools > Measurements to open the Measurements panel.4. In the Dihedrals tab, for Mode select Add.5. Select Create property for selected entries (see Figure 2.12).26MacroModel 9.7 Quick Start Guide
Chapter 2: Using Maestro6. Choose Atoms or Bonds from the Pick menu and select the four atoms or the three bondsthat define the torsion of interest.When the torsion is defined, Maestro calculates the dihedral angle for each selected entryand transfers the data to the Project Table as a new property.7. Close the Measurements panel.2.10.2 Filtering by SortingThis exercise demonstrates how to sort the structures based on the dihedral angle generated inthe previous section.1. In the Project Table, select the entries to be sorted.You can use shift-click and control-click to select a range of items. Select the entries forwhich you created properties in the previous section (these should already be selected).2. Click the Sort button in the toolbar.The Sort Project Table panel opens (see Figure 2.13)3. In the Primary Key list, select a property such as the Dihedral property that you created.If you want, you can also choose a secondary key.4. Choose a sort order from the Order option menu.Figure 2.13. The Sort Project Table panel.MacroModel 9.7 Quick Start Guide 27
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MacroModel Quick Start Guide - ISP

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