Software for localization and visualization of cavities in crystal structures and supramolecular assemblies

This paper describes the CAVITY software for a personal computer (AT/XT). The software is designed for seeking interstices, channels, and cavities in structures, calculating the volumes of closed cavities, constructing cross sections of cavities by the planes given by the crystallographic indices hkl or by the coordinates of points lying in the planes. The cavities and their cross sections may be visualized and stored as graphical files. The program calculates the distances between any points on the “cavity walls” and inside or outside the cavity as well as the nearest environment for any point inside the cavity. The data are input as a SHELX or ASCII file with Cartesian atomic coordinates.