Title of article :
Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation Original Research Article
Author/Authors :
Nathan Schmid، نويسنده , , Clara D. Christ، نويسنده , , Markus Christen، نويسنده , , Andreas P. Eichenberger، نويسنده , , Wilfred F. van Gunsteren، نويسنده ,
Issue Information :
ماهنامه با شماره پیاپی سال 2012
Abstract :
In this work the design of the latest version of the GROMOS software for biomolecular simulation, GROMOS11 is discussed. Detailed organisation and class descriptions of the MD++ simulation program and the GROMOS++ analysis package are given. It is shown how the code was documented, how it can be easily modified and extended, how debugging of it is carried out. Additional efficiency and parallelisation concepts are presented and benchmarked.
Keywords :
GROMOS , Parallelisation , GPU , Software design , molecular dynamics
Journal title :
Computer Physics Communications
Journal title :
Computer Physics Communications
