Journal of Biomolecular NMR

, Volume 30, Issue 1, pp 71–80

QSim, a program for NMR simulations

  • Magnus Helgstrand
  • Peter Allard
Article

DOI: 10.1023/B:JNMR.0000042962.00088.f4

Cite this article as:
Helgstrand, M. & Allard, P. J Biomol NMR (2004) 30: 71. doi:10.1023/B:JNMR.0000042962.00088.f4

Abstract

We present QSim, a program for simulation of NMR experiments. Pulse sequences are implemented and analyzed in QSim using a mouse driven interface. QSim can handle almost any modern NMR experiment, using multiple channels, shaped pulses, mixing, decoupling, phase-cycling and pulsed field gradients. Any number of spins with any spin quantum number can, in theory, be used in simulations. Relaxation is accounted for during all steps of pulse sequences and relaxation interference effects are supported. Chemical kinetics between any numbers of states can be simulated. Both classical and quantum mechanical calculations can be performed. The result of a simulation can be presented either as magnetization as a function of time or as a processed spectrum.

chemical exchange NMR effective Liouvillian hermitian operator basis homogeneous master equation NMR simulations stochastic Liouvillian superoperator algebra 

Supplementary material

APp.5381538_1.pdf
Supplementary material

Copyright information

© Kluwer Academic Publishers 2004

Authors and Affiliations

  • Magnus Helgstrand
    • 1
  • Peter Allard
    • 2
  1. 1.Lund UniversityDepartment of Biophysical ChemistryLundSweden
  2. 2.The Royal Institute of TechnologyAlbaNova University Center, Department of BiotechnologyStockholmSweden