chi_eff.m

Finds the optimal magnetic susceptibility tensor that a user-supplied paramagnetic centre probability density must have in order to fit the PCS data supplied.

Syntax

    [chi,pred_pcs]=chi_eff(source_cube,ranges,nxyz,expt_pcs)

Parameters

 source_cube - paramagnetic centre probability density cube

      ranges - a six-element vector giving the extents of the
               probability density cube in Angstroms as
               [xmin xmax ymin ymax zmin zmax]

        nxyz - nuclear coordinates as [x y z] with multiple rows,
               at which PCS is measured, in Angstroms.

    expt_pcs - pseudocontact shift in ppm at each nucleus.

Outputs

    chi      - optimised magnetic susceptibility tensor in cubic
               Angstroms.

    pred_pcs - predicted pseudocontact shift at each nucleus with
               the optimised mxyz and chi, ppm.

Examples

See the pseudocontact shift analysis tutorial for a detailed walkthrough.

See also

ppcs.m, ippcs.m, lpcs.m, ilpcs.m, kpcs.m, ipcs.m, xyz2pms.m, g2chi.m, hfc2pcs.m, hfc2pms.m, Hyperfine_shift_module

Version 2.4, authors: Elizaveta Suturina, Ilya Kuprov