Difference between revisions of "Zfs sampling.m"
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Revision as of 17:59, 13 August 2016
Gadolinium ZFS probability distribution function for DOTA-type ligand complexes in cryogenic water-methanol glasses.
Syntax
[D,E,W]=zfs_sampling(npoints_d,npoints_e,tol)
Description
This function returns Gauss-Legendre quadrature sampling points and weights for the ZFS parameter distribution described in http://dx.doi.org/10.1007/BF03166762 (see Figure 5). This function is necessary in the simulation of solid state EPR experimens involving gadolinium ions because there is always a distribution of zero-field splitting parameters that must be integrated over.
Arguments
npoints_d - number of Gauss-Legendre quadrature points in D
npoints_e - number of Gauss-Legendre quadrature points in D
tol - tolerance for integration weights below which the sampling points are dropped
Returns
D - a vector of D/D1 values for each sampling point (see Figure 5 in the paper)
E - a vector of E/D values for each sampling point (see Figure 5 in the paper)
W - Gauss-Legendre quadrature weight for each point
Examples
See the gadolinium DEER simulation examples in the example set.
Notes
- Distribution parameters are different between ligands. Modify the function as appropriate for your case.
See also
deer_3p_hard_deer.m, deer_3p_soft_deer.m, deer_4p_hard_deer.m, deer_4p_soft_deer.m
Revision 3284, authors: Ilya Kuprov, Nurit Manukovsky
