A toolbox for improving the workflow of NMR crystallography

Patrick Szell, a postdoc from the University of Warwick, working with AstraZeneca as part of a Knowledge Transfer Partnership, has developed a set of scripts for streamlining and standardising NMR crystallography calculations within Materials Studio and TopSpin.

These scripts, based on the .magres file format, can rapidly submit CASTEP jobs, parse the calculation output, assist in visualizing the results, and expedite the process of structural modelling.

Read more about the toolbox in the recent publication in the Journal of Solid State Nuclear Magnetic Resonance. The scripts themselves, as well as video tutorials, can be found here.