Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation

作者：Schmid, Nathan; Christ, Clara D.; Christen, Markus; Eichenberger, Andreas P.; van Gunsteren, Wilfred F.^*

来源：Computer Physics Communications, 2012, 183(4): 890-903.

DOI：10.1016/j.cpc.2011.12.014

• GROMOS
• Molecular dynamics
• Parallelisation
• GPU
• Software design

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.

• 出版日期2012-4