Spinach – a software library for simulation of spin dynamics in large spin systems
Spinach – a software library for simulation of spin dynamics in large spin systems
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.
179-194
Hogben, H.J.
8a41b9db-cebd-48e3-a143-dd92c5e31138
Krzystyniak, M.
7b64b679-7300-4364-8eed-d3e1e1c0e237
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
Hore, P.J.
cad4561e-9571-4b49-b633-1c0bb470d144
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
2011
Hogben, H.J.
8a41b9db-cebd-48e3-a143-dd92c5e31138
Krzystyniak, M.
7b64b679-7300-4364-8eed-d3e1e1c0e237
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
Hore, P.J.
cad4561e-9571-4b49-b633-1c0bb470d144
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Hogben, H.J., Krzystyniak, M., Charnock, G.T.P., Hore, P.J. and Kuprov, Ilya
(2011)
Spinach – a software library for simulation of spin dynamics in large spin systems.
Journal of Magnetic Resonance, 208 (2), .
(doi:10.1016/j.jmr.2010.11.008).
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.
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e-pub ahead of print date: 17 November 2010
Published date: 2011
Organisations:
Computational Systems Chemistry
Identifiers
Local EPrints ID: 337130
URI: http://eprints.soton.ac.uk/id/eprint/337130
PURE UUID: ebcbcb75-56d3-4261-b226-6597589780a9
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Date deposited: 19 Apr 2012 10:54
Last modified: 15 Mar 2024 03:43
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Contributors
Author:
H.J. Hogben
Author:
M. Krzystyniak
Author:
G.T.P. Charnock
Author:
P.J. Hore
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