Dipolar.m

Computes dipolar couplings in the presence or absence of periodic boundary conditions. This is an auxiliary function of Spinach kernel, direct calls are discouraged. Use xyz2dd.m and xyz2hfc.m to convert Cartesian coordinates into dipolar and hyperfine couplings respectively.

Syntax

    spin_system=dipolar(spin_system)

Parameters

    spin_system   - Spinach data object containing infor-
                    mation about chemical subsystems, ato-
                    mic coordinates, and periodic bounda-
                    ry conditions

Outputs

    spin_system   - Spinach data object with the interac-
                    tion arrays updated with dipolar and
                    hyperfine coupling information

See also

xyz2dd.m, xyz2hfc.m, xyz2pms.m

Version 2.3, authors: Ilya Kuprov