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The graphical user interface for Spinach, Simpson and EasySpin packages (developed by Andreas Biternas and Gareth Charnock) is now available for (Windows operating systems only). If you use the GUI in your research or publish the graphics that it has generated, please cite our paper -- this would make sure we can keep the project funded.
 
 
 

 

NEW FEATURES IN VERSION 1.0.400
·  Support for multiple reference frames. Add, remove, re-root, show and modify options for reference frames;
·  Spin interactions may be specified in any of the reference frames;
·  Import and export functionality of the GUI works transparently with nested reference frames;
·  The default frame is the lab frame -- the new functionality is fully backwards compatible;

STANDARD FEATURES:
·  Basic calculation set-up dialogues for Spinach, Simpson, Spinevolution and EasySpin;
·  Export of spin interaction visualizations as bitmap files;
·  Advanced interaction editing functionality using eigensystems, Euler angles, quaternions, Wigner matrices etc.;
·  Interactive 3D visualization of nuclear and electron spin interactions using ellipsoid plots and color-mapped lines;
·  Advanced subsystem selection and batch deletion functionality;
·  3D Arcball rotation scheme. Coordinate plane alignment and interaction frame alignment options.

SUPPORTED IMPORT FORMATS
Import format File extension
SpinXML *.sxml
Gaussian 98, 03, 09 *.log; *.out
MOL (coordinates only) *.mol
XYZ (coordinates only) *.xyz
CASTEP (old and new format) *.magres
Orca (g-tensor, hyperfine couplings, quadrupolar couplings, zero-field splitting and chemical shifts) *.log
ADF (chemical shifts and J-couplings) *.out
GAMESS (coordinates only) *.out
COSMOS (J-couplings and chemical shift interactions) *.coo
 
SUPPORTED EXPORT FORMATS
Export format File extension
SpinXML *.sxml
Spinach (general spin dynamics) *.m (Matlab)
EasySpin (EPR spectroscopy) *.m (Matlab)
SpinEvolution (solid state NMR) *.in
Simpson (solid state NMR) *.in
 
The program is currently undergoing beta testing and support is being added for other NMR and ESR simulation packages. The Spinach team would be very grateful for any feature requests and bug reports, which should be posted to the forum.

see the forum for technical support, FAQs, feature requests and general discussions