MacroModel Quick Start Guide - ISP

Chapter 4: Conformational SearchesFigure 4.2. The Comparison Atoms panel.3. Click the Fit to screen button on the main toolbar.4. In the CSearch tab of the Conformational Search panel, deselect Perform automatic setupduring calculation.5. Click Reset All Variables.6. From the Search variables option menu, choose Comparison Atoms, then click Edit, toopen the Comparison Atoms panel (see Figure 4.2).The procedure below selects the non-hydrogen atoms of the ligand.7. Under Define comparison atoms, click Select to open the Atom Selection dialog box.8. In the Molecule tab, select Molecule Number from the list and type 4 in the MoleculeNumber text box (or click on the molecule in the Workspace), then click Add.9. In the Atom tab, select Element from the list on the left, then select H from the Elementlist, and click Subtract to remove the hydrogen atoms from the selection set.10. Click OK, then close the Comparison Atoms panel.11. In the CSearch tab, from the Search variables option menu choose Torsion Rotations,then click Edit, to open the Torsion Rotations panel (see Figure 4.3).MacroModel 9.7 Quick Start Guide 45