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Large‐scale magnetic resonance simulations: A tutorial
Author(s) -
Concilio Maria Grazia
Publication year - 2020
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.5018
Subject(s) - rotation formalisms in three dimensions , formalism (music) , software , spins , statistical physics , scale (ratio) , chemistry , computational science , computer science , computational physics , physics , quantum mechanics , programming language , art , musical , geometry , mathematics , visual arts , condensed matter physics
Computational modeling is becoming an essential tool in magnetic resonance to design and optimize experiments, test the performance of theoretical models, and interpret experimental data. Recent theoretical research and software development made possible simulations of large spin systems, for example, proteins with thousands of spins, in reasonable time. In the last few years, the Fokker–Planck formalism also re‐emerged due to its ability to handle spatial dynamics. The purpose of this tutorial is to describe advantages and disadvantages of the most common formalisms, the latest developments and strategies to improve the computational efficiency, and to guide users in the setting up of a simulation using the Spinach software.