Software
Software developed by the CCP-NC
| Code | Description | Docs | Source | Cite |
|---|---|---|---|---|
| MagresView | A tool to visualize predicted NMR parameters in an intuitive, graphically accessible way and convert these parameters into input files for the most common NMR simulation programs. | |||
| MagresView 2.0 | A new and improved visualization tool for predicted NMR parameters. Please contribute bug reports and feature requests to the github issues tracker. | |||
| MagresPython | A Python library to process and analyze first-principles NMR data - particularly relevant for large volumes of data eg for studies of dynamics or disorder. An online tutorial can be found here | |||
| Soprano | a Python library to aid in general crystallography tasks, including NMR parameter manipulation, using among other things simple machine learning algorithms. It ships with its own set of tutorials, and the site provides documentation as well. | |||
| pynics | Python script for computing Nuclear Independent Chemical Shifts and buildup functions from CASTEP data. |
Find CCP-NC on github
CASTEP
CASTEP is a leading code for calculating the properties of materials from first principles. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.
Key NMR-related functionality has been implemented in CASTEP with the support of the CCP-NC. In addition, the CCP-NC helps to organise CASTEP workshops and makes tools such as castepconv to facilitate its use.
A CASTEP NMR-focused guide can be found here.