CAVITY - A Routine for the Visualisation of Empty Spaces

VOIDS in a structure are located and represented by spheres with radii equal to the contact radius to the nearest van der Waals surface.

This routine is modelled on but not identical with the program CAVITY by A. Mugnoli (14th European Crystallographic Meeting, Abstract 530, Enschede, 1992).

Keyboard instruction: CAVITY (radius[1.2]), where 'radius' is the minimum void radius searched.

The default van der Waals Radii supplied by PLATON can be overruled with user-supplied radii (e.g. ion-radii) with the 'SET RADII' instruction.

Example or Example and associated cavity.res.

More elaborate alternative algorithms for the analysis of solvent accessible voids in a crystal structure are available through CALC SOLV and CALC VOID.


23-Nov-2015 A.L.Spek