Under the first agreement, Accelrys will distribute NMR Castep, an add-on to its Castep quantum mechanics product, to predict nuclear magnetic resonance chemical shielding tensors and quadrupolar coupling constants. According to Accelrys, predicting such constants will enable researchers to determine molecular-level structure and properties. The technology was developed in a lab in the university's Theory of Condensed Matter Group in collaboration with researchers at the Universite Pierre et Marie Curie.
The second agreement gives San Diego-based Accelrys the right to distribute the Castep quantum mechanics program until 2016.