کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10349702 863697 2012 14 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 183, Issue 4, April 2012, Pages 890-903
نویسندگان
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