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Computer-intensive simulation of solid-state NMR experiments using SIMPSON
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
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2014 (English)In: Journal of magnetic resonance, ISSN 1090-7807, E-ISSN 1096-0856, Vol. 246, 79-93 p.Article in journal (Refereed) Published
Abstract [en]

Conducting large-scale solid-state NMR simulations requires fast computer software potentially in combination with efficient computational resources to complete within a reasonable time frame. Such simulations may involve large spin systems, multiple-parameter fitting of experimental spectra, or multiple-pulse experiment design using parameter scan, non-linear optimization, or optimal control procedures. To efficiently accommodate such simulations, we here present an improved version of the widely distributed open-source SIMPSON NMR simulation software package adapted to contemporary high performance hardware setups. The software is optimized for fast performance on standard stand-alone computers, multi-core processors, and large clusters of identical nodes. We describe the novel features for fast computation including internal matrix manipulations, propagator setups and acquisition strategies. For efficient calculation of powder averages, we implemented interpolation method of Alderman, Solum, and Grant, as well as recently introduced fast Wigner transform interpolation technique. The potential of the optimal control toolbox is greatly enhanced by higher precision gradients in combination with the efficient optimization algorithm known as limited memory Broyden-Fletcher-Goldfarb-Shanno. In addition, advanced parallelization can be used in all types of calculations, providing significant time reductions. SIMPSON is thus reflecting current knowledge in the field of numerical simulations of solid-state NMR experiments. The efficiency and novel features are demonstrated on the representative simulations.

Place, publisher, year, edition, pages
2014. Vol. 246, 79-93 p.
Keyword [en]
SIMPSON, Simulation of solid-state NMR experiments, Fast powder averaging, Cloud computing, Optimal control pulse sequence optimization
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-108378DOI: 10.1016/j.jmr.2014.07.002ISI: 000342120500013OAI: oai:DiVA.org:su-108378DiVA: diva2:758097
Note

AuthorCount:6;

Available from: 2014-10-24 Created: 2014-10-22 Last updated: 2017-12-05Bibliographically approved

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