MacroModel Quick Start Guide - ISP

Chapter 3: Energy Calculation and Minimization7. In the Sets panel, under Atoms for set, click Select.The Atom Selection dialog box opens.8. In the Molecule tab, click the Proximity button.The Proximity dialog box opens.9. Under Proximity, select Within and Angstroms, and enter 5.0 in the text box.10. Under Fill, select Residues.11. Click OK in the Proximity dialog box and in the Atom Selection dialog box.The lig+5A set is now defined, and you can proceed to set up the job:12. Choose MacroModel > Minimization from the Applications menu.Figure 3.7. The Minimization panel showing the Substructure tab.38MacroModel 9.7 Quick Start Guide