GEOM - NON_BONDED_DISTANCES

NON-BONDED_DISTANCES dmax dmin


Makes a listing of unique interatomic distances with e.s.d. (excluding bonds) up to the sum of the van def Waals radii, showing symmetry transformations, lattice translations and equivalent position coordinates. Contacts are defined by the covalent and van der Waals radii, unless dmax is nonzero. In that case contacts are distances between the sum of the covalent radii and dmax, or between dmin and dmax if dmin is also given. The search algorithm is described by Rollett, 1965.