Physical and Theoretical Chemistry Laboratory, Chemistry Department, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK.
J Magn Reson. 2011 Feb;208(2):179-94. doi: 10.1016/j.jmr.2010.11.008. Epub 2010 Nov 17.
We introduce a software library incorporating our recent research into efficient simulation algorithms for large spin systems. Liouville space simulations (including symmetry, relaxation and chemical kinetics) of most liquid-state NMR experiments on 40+ spin systems can now be performed without effort on a desktop workstation. Much progress has also been made with improving the efficiency of ESR, solid state NMR and Spin Chemistry simulations. Spinach is available for download at http://spindynamics.org.
我们介绍了一个软件库，其中包含了我们最近在用于大型自旋系统的高效模拟算法方面的研究成果。现在，在台式工作站上可以毫不费力地对 40 多个自旋系统的大多数液态 NMR 实验进行刘维尔空间模拟（包括对称性、弛豫和化学动力学）。在提高 ESR、固态 NMR 和自旋化学模拟的效率方面也取得了很大进展。Spinach 可在 http://spindynamics.org 下载。
