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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 chemical calculation and computer technology, more and more softwares have been developed for applications such as chemical calculation, molecular visualization, molecular modeling and chemical database search. How to effectively integrate different chemical softwares to provide users with a wide range of applications Chemical calculation before and after processing and remote computing software can interact with the platform has become a hot area of computational chemistry applications. Based on the idea of grid computing, this paper proposes a high performance computational chemistry application model integrating remote high-performance computing hardware and software resources and computing pre- and post-processing functions. Based on this model, a GridMol system is developed to provide computational chemists with molecular modeling, Scientific computing and molecular information visualization one-stop service. In the aspect of molecular visualization, GridMo1 provides a variety of modes to display three-dimensional structures of various types of molecules and view molecular parameter information and molecular calculation result information. In molecular modeling, GridMo1 provides functions of modifying molecular parameter data and adding atoms / groups to construct new molecules; GridMol is also designed as an application frontend for grid computing to provide users with computational job submission functionality. Currently GridMol has been successfully deployed in China’s national grid as a complete computing platform to provide molecular modeling, molecular visualization software and computing job submission services. GridMo1 is implemented in Java and Java 3D code, with a high level of scalability and cross-platform capabilities. At the same time GridMol can be used as a general stand-alone application, but also as an applet deployed on the web server, and then access the user through the browser.