Simulations

The following scripts all use a combination of Materials Visualizer, Forcite, Forcite Plus or DMol³.

• 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 >