MATLAB routine for calculating normalized two-dimensional radial pair distributions describing the probability of finding a water molecule at a site defined by two reference atoms. Derives volume expressions for spheres limited by perpendicular planes across seven distinct geometric cases. Effective for investigating localized or ordered water sites around flexible molecules such as carbohydrates in molecular dynamics simulations.
Claus A. Andersson [1]Soren Balling Engelsen [1]
[1]Department of Dairy and Food Science, Royal Veterinary and Agricultural University (now University of Copenhagen), Denmark
