Analysis

The following scripts use a combination of Materials Visualizer, Forcite, Reflex, and Reflex QPA.

• Analyze distribution of torsion angles in polymer backbones >
• Automatic powder pattern comparison >
• Calculate diffusion coefficient from mean square displacement >
• Calculate radial distribution functions for polymer repeat units>
• Classify torsion angle as cis, trans, gauche plus, or gauche minus >
• Clustering of powder X-ray data >
• Coordination number by connected bonds >
• Coordination number by distance >
• Hydrogen bond analysis on a study table >
• Number of hydrogen bonds within a radial distance >
• Visualize temperature fields >
• Visualize the paths of penetrant molecules from a diffusion calculation >