CAVE: A package for detection and quantitative analysis of internal cavities in a system of overlapping balls: Application to proteins

Abstract We developed a software package (CAVE) in Fortran language to detect internal cavities in proteins which can be applied also to an arbitrary system of balls. The volume, the surface area and other quantitative characteristics of the cavities can be calculated. The code is based on the recently suggested enveloping triangulation algorithm [J. Buša et al., J. Comp. Chem. 30 (2009) 346] for computing volume and surface area of the cavity by analytical equations. Different standard sets of atomic... Title of program: CAVE Catalogue Id: AEHC_v1_0 Nature of problem Molecular structure analysis. Versions of this program held in the CPC repository in Mendeley Data AEHC_v1_0; CAVE; 10.1016/j.cpc.2010.08.032 AEHC_v2_0; CAVE-CL, CAVE C; 10.1016/j.cpc.2014.12.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)