Sturniolo Simone, Green Timothy F G, Hanson Robert M, Zilka Miri, Refson Keith, Hodgkinson Paul, Brown Steven P, Yates Jonathan R
Scientific Computing Department, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, United Kingdom.
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom.
Solid State Nucl Magn Reson. 2016 Sep;78:64-70. doi: 10.1016/j.ssnmr.2016.05.004. Epub 2016 Jun 4.
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.
我们引入了两个开源工具，以辅助从头计算得到的固态核磁共振参数的处理和可视化。实现了用于计算核磁共振参数的Magres文件格式（如在CASTEP v8.0和QuantumEspresso v5.0.0中所实现的）。MagresView基于广泛使用的Jmol晶体查看器构建，提供了一个直观的环境来显示计算得到的核磁共振参数。它可以提供一维和二维核磁共振谱的简单图形表示，还能输出选定的自旋系统，以便使用专用的自旋动力学软件进行精确模拟。MagresPython提供了一个简单的脚本环境，用于处理大量计算得到的核磁共振参数，以寻找结构相关性。
