xyz2rdc.m

Converts Cartesian coordinates of a pair of nuclei and an order matrix into residual dipolar coupling; only heteronuclear spin pairs are supported.

Syntax

    rdc=xyz2rdc(spin_a,spin_b,xyz_a,xyz_b,chi)

Parameters

    spin_a, spin_b - character strings indicating spin
                     type, for example '13C'

    xyz_a, xyz_b   - three-element vectors specifying
                     Cartesian coordinates of the two
                     spins in Angstroms

    order_spec     - {S,'saupe'} uses Saupe order mat-
                     rix, S is a traceless symmetric
                     3x3 matrix, dimensionless

Outputs

    rdc            - residual dipolar coupling in the
                     heteronuclear case, Hz

See also

rdc_fit.m, Built-in_experiments

Version 2.7, authors: Ilya Kuprov