Large-scale NMR Simulations in Liquid State: A Tutorial

Overview

Journal Magn Reson Chem

Specialty Chemistry

Date 2017 Sep 6

PMID 28873503

Citations 8

Authors

Ilya Kuprov

Affiliations

Soon will be listed here.

Abstract

Liquid state nuclear magnetic resonance is the only class of magnetic resonance experiments for which the simulation problem is solved comprehensively for spin systems of any size. This paper contains a practical walkthrough for one of the many available simulation packages - Spinach. Its unique feature is polynomial complexity scaling: the ability to simulate large spin systems quantum mechanically and with accurate account of relaxation, diffusion, chemical processes, and hydrodynamics. This paper is a gentle introduction written with a PhD student in mind.

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