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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
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
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), 179-194. (doi:10.1016/j.jmr.2010.11.008).

Record type: Article

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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More information

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
ORCID for Ilya Kuprov: ORCID iD orcid.org/0000-0003-0430-2682

Catalogue record

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
Author: Ilya Kuprov ORCID iD

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