A program used to simulate static and MAS NMR spectra of quadrupolar nuclei experiencing motions
This is a simple C/C++ program utilizing the Eigen linear algebra library to simulate the NMR spectra of half-integer quadrupolar nuclei in the precence of motions. Parameters are written in a SIMPSON-style input file names input.txt, with an example present in the repository.
Different jump orientations are given with an orientation keywork followed by the three Euler angles describing this orientation. kex is the hopping rate.
The program uses OpenMP parallelization