Spinach--a software library for simulation of spin dynamics in large spin systems

J Magn Reson. 2011 Feb;208(2):179-94. doi: 10.1016/j.jmr.2010.11.008. Epub 2010 Nov 17.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Computer Simulation
  • Electron Spin Resonance Spectroscopy / statistics & numerical data*
  • Kinetics
  • Software*
  • Thermodynamics
  • Time Factors