CAVE-CL: An OpenCL version of the package for detection and quantitative analysis of internal cavities in a system of overlapping balls: Application to proteins

Published: 1 May 2015| Version 1 | DOI: 10.17632/v5dv4p9g77.1
Ján Buša, Ján Buša, Shura Hayryan, Chin-Kun Hu, Ming-Chya Wu


Abstract Here we present the revised and newly rewritten version of our earlier published CAVE package (Buša et al., 2010) which was originally written in FORTRAN. The package has been rewritten in C language, the algorithm has been parallelized and implemented using OpenCL. This makes the program convenient to run on platforms with Graphical Processing Units (GPUs). Improvements include also some modifications/optimizations of the original algorithm. A considerable improvement in the performance of t... Title of program: CAVE-CL, CAVE C Catalogue Id: AEHC_v2_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)



Physical Chemistry, Molecular Physics, Computational Physics