SIMulation Program for SOlid-state NMR

M. Bak, J. T. Rasmussen and N. C. Nielsen, SIMPSON a general simulation program for solid-state NMR spectroscopy. J. Magn. Reson., 2000,147, 296-330. 

Bak et al. have presented a historical recollection on the development of the software package SIMPSON (SIMulation Package for SOlid-state Nmr), ° covering a brief description of the underlying ideas and events leading to creation of SIMPSON and numerous auxiliary programs as well as comments on its impact on the development and application of solid-state NMR in research laboratories world-wide. 

Numerical simulations play an increasingly important role in biological solid-state NMR spectroscopy. In this chapter, we describe some of the most important tools currently used for numerical simulations in solid-state NMR, including a brief theoretical section to provide the basic definitions. The most powerfid tools involve general computer software packages, enabling simulations of essentially all types of experiments with flexibility similar to that of a modern NMR spectrometer. Supplementary software includes programs that allow easy establishment of typical... 

Simulations of solid-state NMR experiments can provide the user with information about the spin system or the pulse sequence. The programs take a given pulse sequence and parameters for a nuclear spin system as input, and their output allow extraction of information about stmcture and dynamics for the molecular system or evaluation... 

Recently, two programs based on similar principles have been introduced BlocfiLib and SPINEVOLIJTTON. These programs should offer the same sort of flexibility as SIMPSON with similar or different procedures for fast execution of numerical simulations. Examples of the use of these programs can be found in the respective publications. In the following, we will show typical examples of numerical simulations primarily based on SIMPSON calculations, as it is our impression that SIMPSON is currently the most widely distributed and used program for calculation of solid-state NMR spectra. 

T. F. Kemp and M. E. Smith, QuadFit—a new cross-platform computer program for simulation of NMR line shapes from solids with distributions of interaction parameters. Solid State Nucl. Magn. Reson., 2009, 35,243-252. 

F.A. Perras, C.M. Widdifield, D.L. Bryce, QUEST— QUadrupolarExact SofTware a fest graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei. Solid State Nucl. Magn. Reson. 45—46 (2012) 36 4. 

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