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

  • Ján Buša (Contributor)
  • Shura Hayryan (Contributor)
  • Jan Buša (Contributor)
  • Ming-Chya Wu (Contributor)
  • Chin Kun Hu (Contributor)

Dataset

Description

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)
Date made available1 May 2015
PublisherMendeley Data

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