A fast and general spin dynamics simulation Library
Ilya Kuprov1,Gareth Charnock2, Sergey Dolgov3, Luke Edwards4, David Goodwin1, Hannah Hogben2, Peter Hore2, Alexander Karabanov5, Matthew Krzystyniak2, Frederic Mentink-Vigier6, Dmitry Savostyanov7, Walter Kockenberger1, Elizaveta Suturina1, Zenawi Welderufael1, Ahmed Allami1, Jennifer Handsel2, Marina Carravetta1, Phil Williamson1, Yonatan Hovav6, Shimon Vega6, Bjorn Corzilius8, Nurit Manukovsky6, Daniella Goldfarb6, Dmitry Shishmarev9, Philip Kuchel9, Maria Concistre1, Yesu Feng10, Konstantin Pervushin11, Gunnar Jeschke12, Maxim Yulikov12, Luca Garbuio12, Kaspar Zimmermann13, Daniel Haussinger13, Akiva Feintuch6, Jean-Nicolas Dumez14, Ludmilla Guduff14, Tim Claridge2, Barbara Odell2, Maria Grazia Concilio15, Andras Boeszoermenyi16, Gerhard Wagner16 and Haribabu Arthanari16
|Spinach is a fast spin dynamics simulation library that supports NMR, EPR, DNP, MAS, Optimal Control, PHIP, singlet state NMR and other forms of Magnetic Resonance spectroscopy.
Simulating large spin systems require intense computational power. Spinach reduces this requirement by dropping from the simulations a large number of states in systems which never contribute to the system trajectory. As a reference, liquid-state NMR experiments with 40+ spin systems can be simulated on a workstation.
The minimum supported version of Matlab is 2016b (64-bit version) with Parallel Computing Toolbox, Optimisation Toolbox and at least 8 GB of RAM. Spinach supports NVidia Tesla GPUs and large-scale (128+ cores) parallel deployments using Matlab Distributed Computing Server.
Spinach can be used with a Graphical User Interface (GUI) called Spinach GUI, which also introduces a simple and general XML format for spin system description. The same GUI can be used with Simpson and EasySpin simulation packages. Although Spinach can be used with any operative system that supports Matlab, the GUI is only available for Windows operative systems.
H.J. Hogben, M. Krzystyniak, G.T.P. Charnock, P.J. Hore, I. Kuprov, “Spinach – a software library for simulation of spin dynamics in large spin systems“, Journal of Magnetic Resonance, 208 (2011) 179-194.
1University of Southampton, 2University of Oxford, 3University of Bath, 4University College London, 5University of Nottingham, 6Weizmann Institute, 7University of Brighton, 8Gothe University Frankfurt, 9University of Sydney, 10Duke University, 11Nanyang University, 12ETH Zurich, 13University of Basel, 14Paris-Sud University, 15University of Manchester and 16Harvard University.