Computer-intensive simulation of solid-state NMR experiments using SIMPSON

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10287046" target="_blank" >RIV/00216208:11310/14:10287046 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jmr.2014.07.002" target="_blank" >http://dx.doi.org/10.1016/j.jmr.2014.07.002</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmr.2014.07.002" target="_blank" >10.1016/j.jmr.2014.07.002</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Computer-intensive simulation of solid-state NMR experiments using SIMPSON

Popis výsledku v původním jazyce

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 identicalnodes. 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 Alderma

Název v anglickém jazyce

Computer-intensive simulation of solid-state NMR experiments using SIMPSON

Popis výsledku anglicky

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 identicalnodes. 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 Alderma

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Magnetic Resonance

ISSN

1090-7807

e-ISSN

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Svazek periodika

246

Číslo periodika v rámci svazku

September

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

15

Strana od-do

79-93

Kód UT WoS článku

000342120500013

EID výsledku v databázi Scopus

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