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化学计算软件网格化方法研究 被引量:1

Grid based approach for chemistry computational program
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摘要 本文以分子力学计算为例,提出了一个化学计算软件网格化的思路。目前已有的化学计算软件多为单机版本,以高级编程语言如FORTRAN、C/C++等编制而成,本文采用JNI技术与Globus Toolkit 4软件相结合的方法对分子力学C++计算程序进行封装,基于Java语言和Web Service实现了它的网格化,对计算程序的内部核心未做改动。本文的技术路线可用于其他化学计算软件向网格环境方便、有效地移植。 This paper has implemented the grid version of molecular mechanics calculation. Nowadays almost all the chemistry programs are written in programming language such as FORTRAN, C/C + + and run on local computer. This paper gives a solution to apply JNI technique and Globus Toolkit 4 to encapsulate the molecular mechanics programs then to publish it on Internet. Java and Web Service are used without any change of the calculation kernel. It is a good example that shows how to port the classical chemistry programs to grid environment.
出处 《计算机与应用化学》 CAS CSCD 北大核心 2008年第9期1075-1078,共4页 Computers and Applied Chemistry
基金 国家自然科学基金资助项目(90612015,20673119,20221603).
关键词 网格 分子力学 JAVA WEB SERVICE grid, molecular mechanics, Java, Web Service
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参考文献12

  • 1Ian Foster and Carl Kesselman. The Grid : Blueprint for a New Computing Infrastructure. 2nd Edition. Elsevier, 2004.
  • 2Folding@ Home distributed computing, http://folding.stanford. edu/.
  • 3Screensaver Lifesaver. http://www. chem. ox. ac. uk/curecancer. html.
  • 4Globus Toolkit. http ://www. globus.org/toolkit/.
  • 5Open Grid Forum. http://www. ogf. org/.
  • 6The Globus Alliance. http://www. globus. org/.
  • 7Globus:OGSA-The Open Grid Services Architecture. http://www. glohus. org/ogsa/.
  • 8Globus : WSRF-The WS-Resource Framework. http ://www. globus. org/wsrf/.
  • 9The Globus Toolkit 4 Installation Guide. http://www.globus.org/ toolkit/does/development/4. 1.3/admin,/docbook/index. html.
  • 10The Globus Toolkit 4 Programmer's Tutorial. http://gdp. globus. org/gt4-tutorial/.

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