Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython

Simone Sturniolo; Timothy F G Green; Robert M Hanson; Miri Zilka; Keith Refson; Paul Hodgkinson; Steven P Brown; Jonathan R Yates

doi:10.1016/j.ssnmr.2016.05.004

Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython

Solid State Nucl Magn Reson. 2016 Sep:78:64-70. doi: 10.1016/j.ssnmr.2016.05.004. Epub 2016 Jun 4.

Authors

Simone Sturniolo¹, Timothy F G Green², Robert M Hanson³, Miri Zilka⁴, Keith Refson¹, Paul Hodgkinson⁵, Steven P Brown⁴, Jonathan R Yates⁶

Affiliations

¹ Scientific Computing Department, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, United Kingdom.
² Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom.
³ St. Olaf College, 1520 St. Olaf Ave., Northfield, MN 55057, USA.
⁴ Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom.
⁵ Department of Chemistry, Durham University, South Road, DH1 3LE Durham, United Kingdom.
⁶ Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom. Electronic address: jonathan.yates@materials.ox.ac.uk.

PMID: 27435606
DOI: 10.1016/j.ssnmr.2016.05.004

Abstract

We introduce two open source tools to aid the processing and visualisation of ab-initio computed solid-state NMR parameters. The Magres file format for computed NMR parameters (as implemented in CASTEP v8.0 and QuantumEspresso v5.0.0) is implemented. MagresView is built upon the widely used Jmol crystal viewer, and provides an intuitive environment to display computed NMR parameters. It can provide simple pictorial representation of one- and two-dimensional NMR spectra as well as output a selected spin-system for exact simulations with dedicated spin-dynamics software. MagresPython provides a simple scripting environment to manipulate large numbers of computed NMR parameters to search for structural correlations.

Keywords: DFT; GIPAW; Simulation; Solid-state NMR; Visualisation.

Publication types

Research Support, Non-U.S. Gov't