Angular Distribution Functions

The dynamics angular distribution statement computes angular (dipole) distribution functions of B-species around A-species. B-species defines the dipoles on a group basis: for each selected group, a dipole is defined according to the atom property CHARge and the main coordinates. The dipole is positioned at the center of mass (SCALar MASS) of the selected group. The dipoles are calculated over the atoms of selected groups, and the dipole position is set equal to the center of mass of the group. RGRID is the radial grid spacing and AGRID the angular spacing. The calculation is performed in elements of equal volume.


Xplor-NIH 2023-11-10