Ppcs.m

Computes pseudocontact shift from a point electron centre at the nuclear coordinates supplied. Syntax:

                    pred_pcs=ppcs(nxyz,mxyz,chi)

Parameters:

    chi     - electron magnetic susceptibility tensor in cubic 
              Angstroms.

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

    mxyz    - paramagnetic centre coordinates as [x y z], in 
              Angstroms.

Output:

   pred_pcs - predicted pseudocontact shift (in ppm) at each of 
              the nuclei.