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
Pages
14
From page
890
To page
903
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
Serial Year
2012
Journal title
Computer Physics Communications
Record number
1138546
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