MacroModel Quick Start Guide - ISP
MacroModel Quick Start Guide - ISP
MacroModel Quick Start Guide - ISP
- No tags were found...
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
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 <strong>MacroModel</strong> > Minimization from the Applications menu.Figure 3.7. The Minimization panel showing the Substructure tab.38<strong>MacroModel</strong> 9.7 <strong>Quick</strong> <strong>Start</strong> <strong>Guide</strong>