Welcome to the CAChe Molecular Modeling Tutorials

Department of Chemistry

University of Pittsburgh at Johnstown

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Energy Maps V

Task: Add automatic search labels to isoprene

Time: 1 minute

We'll use the Geometry Label Wizard which automatically generates a dihedral angle search label for selected bonds.

  1. Use the isoprene molecule that you saved at the end of the last lesson. Select File|Open and navigate to the file "isoprene". The two search labels you added previously are displayed.
  2. Choose the Select tool and click anywhere in the Workspace to select the entire molecule.
  3. Select parameters for the Geometry Label Wizard.
    1. Choose Adjust|Geometry Label Wizard from the menu bar.
    2. Select the boxes for Single, Ionic and Coordinate bonds and Double bonds. There should be a check mark in both of these boxes (but not in the box for Weak bonds). We'll use the default values.
    3. Select the Include terminal groups box. A check mark will appear.
    4. Select OK to close the Geometry Label Wizard box.
  4. Three more search labels are added to your molecule in the workspace.
  5. Save the additional search labels: File|Save.
 

Generate a seqsrch.map file in the next lesson.