MacroModel Quick Start Guide - ISP

Chapter 5: Other Calculations5.6 Analysis of Molecular Structure With XClusterXCluster is a powerful structural clustering tool that uses molecular similarity as the clusteringcriterion. XCluster can be run from Maestro, using a set of conformers contained in the ProjectFacility as input and comparison data selected with Maestro’s picking tools. The calculationsare run and the results visualized with the XCluster interface, which is automatically started byMaestro.Note:This exercise cannot be performed under Windows.1. Import the structures from XCluster.mae from your working directory.The structures are imported as an entry group named XCluster, and are selected in theProject Table.2. Choose XCluster from the Applications menu.3. Choose Project Table (selected entries) from the Use structures from option menu (seeFigure 5.7).4. Under Cluster by, select Torsional RMS.5. Under Define comparison torsions, choose Atoms from the Pick menu and select atoms inthe Workspace for the torsions you want to examine, such as 2-1-14-15.Figure 5.7. The XCluster panel.MacroModel 9.7 Quick Start Guide 61