Zfs sampling.m

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

1. 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_soft_deer.m

Revision 3284, authors: Ilya Kuprov, Nurit Manukovsky