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[Licence| Download | New Version Template] aehc_v1_0.tar.gz(97 Kbytes)
Manuscript Title: CAVE: A Package for Detection and Quantitative Analysis of Internal Cavities in a System of Overlapping Balls: Application to Proteins.
Authors: Ján Busa, Shura Hayryan, Chin-Kun Hu, Jaroslav Skrivánek, Ming-Chya Wu
Program title: CAVE
Catalogue identifier: AEHC_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 181(2010)2116
Programming language: Fortran.
Computer: PC Pentium and Core.
Operating system: Linux system and Windows XP system.
Keywords: Proteins, Solvent accessible area, Excluded volume, Cavities, Analytic method, Stereographic projection, Fortran package.
PACS: 82.20.Wt, 02.60.Cb, 02.70.Ns.
Classification: 16.1.

Nature of problem:
Molecular structure analysis.

Solution method:
Analytical method for cavities detection, and numerical algorithm for volume and surface area calculation based on the analytical formulas, after using the stereographic transformation.

Running time:
Depends on the size of the molecule under consideration. The test example included in the distribution takes about 1 minute to run.