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  • 标题:Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics
  • 本地全文:下载
  • 作者:Karina van den Broek ; Hubert Kuhn ; Achim Zielesny
  • 期刊名称:Journal of Cheminformatics
  • 印刷版ISSN:1758-2946
  • 电子版ISSN:1758-2946
  • 出版年度:2018
  • 卷号:10
  • 期号:1
  • 页码:25
  • DOI:10.1186/s13321-018-0278-7
  • 语种:English
  • 出版社:BioMed Central
  • 摘要:Jdpd is an open Java simulation kernel for Molecular Fragment Dissipative Particle Dynamics with parallelizable force calculation, efficient caching options and fast property calculations. It is characterized by an interface and factory-pattern driven design for simple code changes and may help to avoid problems of polyglot programming. Detailed input/output communication, parallelization and process control as well as internal logging capabilities for debugging purposes are supported. The new kernel may be utilized in different simulation environments ranging from flexible scripting solutions up to fully integrated “all-in-one” simulation systems.
  • 关键词:Dissipative particle dynamics ; Simulation ; Molecular ; Mesoscopic ; Kernel
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