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

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

Author information

1
Physical and Theoretical Chemistry Laboratory, Chemistry Department, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK.

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.

PMID:
21169043
DOI:
10.1016/j.jmr.2010.11.008
[Indexed for MEDLINE]

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