السلام عليكم
QSIM
QSim is intended as an accurate simulation program with a well known, easy to use graphical interface. QSim is intended for the advanced user wishing to simulate complicated interaction mechanisms and/or complicated pulse sequences. But, since QSim is easy to use, it can also be used by persons with limited or no experience of NMR.
QSim performs simulations on any spin system with any number of spins. It performs calculations using quantum mechanics or optionally, for spin systems with spins with quantum numbers ½ or 1, classical mechanics. It handles first order equilibrium chemical kinetics. It calculates relaxation rates using chemical shift anisotropy, dipole-dipole and quadrupolar relaxation mechanisms in any combination, i.e. including all possible interference, cross-correlation, effects.
Relaxation and chemical exchange are always included in all parts of the simulation. QSim supports quantum mechanical simulations of partially oriented systems using residual dipolar and quadrupolar coupling constants. A method for calculating the effect of pulsed field gradients in the z-direction is also implemented.
The NMR simulation software package HME is a stand alone part of QSim and is written in C++. It is possible to use HME directly without QSim. HME is more flexible than QSim, it could for example be used for optimizations. It is more complicated to set up large pulse sequences with many pulses and/or shaped pulses in HME than in QSim. HME demands programming experience from the user.
