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.
Subsections
Xplor-NIH 2025-03-21