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).