Visualization

• Atomic Ruler >
• Build an Xmas tree >
• Color molecules by value from study table >
• Create 2D surface plots of two variables and a property >
• Create and color field segregates >
• Create a trajectory of a rotating molecule >
• Export trajectory as CIF files >
• Extract a molecule from a trajectory >
• Field segregation >
• Generate a POV-ray input file >
• Generate a CPK VRML file >
• Make half bonds invisible >
• Merge trajectories >
• Place a molecule on a surface >
• Solvation scripts for SOAK like functionality>
• Using the Field Probe to calculate electron density field differences >
• Visualize temperature fields >
• Visualize the paths of penetrant molecules from a diffusion calculation >
• XYZ Exporter >

Simulation

• Build an optimized dendrimer >
• Building polymers with randomly branched chains >
• Calculate ESP charges for periodic systems >
• Cation Locator >
• Charge density difference calculation >
• Cohesive energy density and solubility parameter calculation>
• Compute free energy of reaction >
• Electrostatic and hydrogen bond contributions to the lattice energy >
• Forcefield selection for crystal structures >
• Interaction energy between two sets of molecule >
• Rigid body optimisation of a Polymorph trajectory >
• Search for energy minima between two surfaces >
• Solvent effects on Morphology using COSMO in DMol³ >
• Surface-energy probe >

Analysis

• 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 >

Miscellaneous

• Generate topologies for polymer backbones with random side chains for mesoscale calculations >