title: Spinach--a software library for simulation of spin dynamics in large spin systems.
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.
authors.affiliation: Physical and Theoretical Chemistry Laboratory, Chemistry Department, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK.
authors.forename: H J
authors.initials: HJ
authors.lastname: Hogben
authors.forename: M
authors.initials: M
authors.lastname: Krzystyniak
authors.forename: G T P
authors.initials: GT
authors.lastname: Charnock
authors.forename: P J
authors.initials: PJ
authors.lastname: Hore
authors.forename: Ilya
authors.initials: I
authors.lastname: Kuprov
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D004578:Electron Spin Resonance Spectroscopy / Q000706:statistics & numerical data*; D007700:Kinetics; D012984:Software; D013816:Thermodynamics; D013997:Time Factors