SIMPSON
A General Simulation Program for Solid-State NMR
Current stable version: 2.0.0Released: February 1, 2009
Latest development version: 2.0.1pre4
Released: April 22, 2009
SIMPSON is a general purpose solid-state NMR simulation software. It features multi-pulse 1D and multidimensional solid-state NMR simulations on large spin systems with input files implemented using a simple scripting language (Tcl). The helper application SIMMOL helps you setting up the large spin systems based on polypeptide structures. SIMMOL is distributed with SIMPSON.
This release now contains functionality to optimize pulse sequences using optimal control.
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SIMPSON is developed by Mads Bak Jimmy Tønners Rasmussen Niels Chr. Nielsen Zdenek Tosner Thomas Vosegaard |
License
SIMPSON is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License. For the continued efforts in the development of SIMPSON it is imperative that we can justify our efforts. Therefore, please cite the following articles when using SIMPSON and SIMMOL:- SIMPSON:
Bak, Rasmussen, and Nielsen, J. Magn. Reson. 147, 296-330 (2000).
- SIMPSON and MINUIT:
Vosegaard, Malmendal, and Nielsen, Chem. Monthly 133, 1555-1574 (2002).
- SIMPSON and Optimal Control:
Kehlet, Sivertsen, Bjerring, Reiss, Khaneja, Glaser, and Nielsen, J. Am. Chem. Soc. 126, 10202-10203 (2004).
Tosner, Vosegaard, Kehlet, Khaneja, Glaser, and Nielsen, J. Magn. Reson. (in press, 2009).
- SIMMOL:
Bak, Schultz, Vosegaard, and Nielsen, J. Magn. Reson. 154, 28-54 (2002).
- SIMPSON/SIMMOL Discussion Forum:
Help from the discussion forum should be acknowledged in the acknowledgements of your papers.
Download
| SIMPSON binaries/source code (current stable release 2.0.0) |
| SIMPSON source code (development 2.0.1preXX) |
| SIMPSON OC examples |
| SIMPSON examples |
SIMPSON/SIMMOL Discussion Forum
As SIMPSON user you may wish to visit the SIMPSON/SIMMOL Discussion Forum where you may get help or help others with SIMPSON/SIMMOL related things.News
New features of SIMPSON 2.0.0 include
- Optimal Control functionality
- Several bugs fixed
- New routines to handle shaped pulses
- RF inhomogeneity
New features of SIMPSON 1.1.2 include
- Several bugs fixed
- New features for processing added
- New features for three-angle crystallite files added (Courtesy of Andreas Brinkmann).
- Several bugs fixed
- New command 'fcontour' to plot 2D datasets
- Average Hamiltonian returned by the 'matrix get' command.
New features of SIMPSON 1.1.0 include
- Combination of SIMPSON with the MINUIT optimization tools from CERN: New SIMPSON commands.
- Import/export from/to NMRpipe for one- and multiple-dimensional data processing and visualization. For information on how to obtain NMRpipe, please visit the homepage of the Bax group.
- A few bugs relating to the acq and phase commands, as well as a bug in simulations of off-MAS spectra for quadrupolar nuclei are fixed. See the ChangeLog file.
Apr 20, 2009
by webmaster