摘要
随着化学计算和计算机技术发展,越来越多的软件被开发出来应用于化学计算、分子可视化、分子建模及化学数据库检索等领域,如何有效整合不同的化学软件为用户提供一个既可用于化学计算前后端处理又可与远程计算软件交互的平台,成为计算化学应用研究的一个热点领域。基于网格计算思想,本文提出集成远程高性能计算硬件、软件资源和计算前、后处理功能的高性能计算化学应用模型,并基于此模型开发了GridMol系统,为计算化学家提供分子建模、科学计算及分子信息可视化一站式服务。在分子可视化方面GridMo1提供多种模式显示多种类分子三维结构,查看分子参数信息及分子计算结果信息;在分子建模方面,GridMo1提供修改分子参数数据、添加原子/基团构建新分子的功能;GridMol同时被设计为网格计算的一个应用前端,为用户提供计算作业提交功能。目前GridMol已经成功部署在中国国家网格中,作为一个完整的计算平台提供分子建模、分子可视化软件及计算作业提交服务。GridMo1采用Java和Java 3D编码实现,具有高度的可扩展性和跨平台性。同时GridMol既可作为一般的单机应用程序使用,也可作为applet部署在web服务器上,然后用户通过浏览器访问使用。
With the development of computational chemistry and computer technology,many programs have been developed and applied for chemistry calculation,molecule visualization,molecule modeling,database searching etc.Hence,developing a platform integrating kinds of the programs to provide one-stop service has recently been an important research field.Based on the idea of grid computing,we present GridMol,extensible implementation for model of the high performance computational chemistry platform.GridMol provides computational chemists one-stop service for molecule modeling,scientific computing and visualizing molecule.In term of molecule visualization,GridMol can be used to display three-dimension structure of many kinds of molecules in many modes,to examine the molecule parameters and to analyzing the calculation result.In the sense of molecule building,GridMol is used to modify molecular parameter and to add atom or radical for building new molecule.GridMol is also developed as an application of grid computing and now has been successfully deployed in China National Grid(CNGrid) and running as whole platform providing functions of molecular visualizing,molecular modeling and job submission.GridMol is coded using Java and Java3 D for portability and cross-platform compatibility.Not only can it run as a stand-alone application,but also as an applet which can be accessed through web browsers.
出处
《科研信息化技术与应用》
2008年第3期62-70,共9页
E-science Technology & Application
关键词
计算化学
网格计算
分子可视化
分子建模
Computational Chemistry
Grid Computing
Molecular Visualization
Molecular Building