Veshtort Mikhail, Griffin Robert G
Department of Chemistry, MIT/Harvard Center for Magnetic Resonance, Francis Bitter Magnet Laboratory, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
J Magn Reson. 2006 Feb;178(2):248-82. doi: 10.1016/j.jmr.2005.07.018. Epub 2005 Dec 7.
Exact numerical simulations of NMR experiments are often required for the development of new techniques and for the extraction of structural and dynamic information from the spectra. Simulations of solid-state magic angle spinning (MAS) experiments can be particularly demanding both computationally and in terms of the programming required to carry them out, even if special simulation software is used. We recently developed a number of approaches that dramatically improve the efficiency and allow a high degree of automation of these computations. In the present paper, we describe SPINEVOLUTION, a highly optimized computer program that implements the new methodology. The algorithms used in the program will be described separately. Although particularly efficient for the simulation of experiments with complex pulse sequences and multi-spin systems in solids, SPINEVOLUTION is a versatile and easy to use tool for the simulation and optimization of virtually any NMR experiment. The performance of SPINEVOLUTION was compared with that of another recently developed NMR simulation package, SIMPSON. Benchmarked on a series of examples, SPINEVOLUTION was consistently found to be orders of magnitude faster. At the time of publication, the program is available gratis for non-commercial use.
开发新技术以及从光谱中提取结构和动力学信息时，常常需要对核磁共振（NMR）实验进行精确的数值模拟。固态魔角旋转（MAS）实验的模拟在计算方面以及执行实验所需的编程方面都可能特别苛刻，即便使用了特殊的模拟软件。我们最近开发了一些方法，极大地提高了效率，并实现了这些计算的高度自动化。在本文中，我们描述了SPINEVOLUTION，这是一个高度优化的计算机程序，它实现了新方法。程序中使用的算法将另行描述。尽管SPINEVOLUTION对于模拟固体中具有复杂脉冲序列和多自旋系统的实验特别有效，但它是一个通用且易于使用的工具，可用于几乎任何NMR实验的模拟和优化。将SPINEVOLUTION的性能与另一个最近开发的NMR模拟软件包SIMPSON进行了比较。在一系列示例上进行基准测试时，始终发现SPINEVOLUTION的速度要快几个数量级。在发布之时，该程序可供非商业用途免费使用。
