Abstract: GridMol is a computational chemistry system for pre-processing and post-processing, which is based on the idea of grid computing. Its main functions include molecular visualization, molecular modeling and job submission. This paper analyzes the performance issues in GridMol system and presents techniques to optimize the performance by re-organizing Java 3D scene graphs. It demonstrates the effectiveness of the techniques by comparing GridMol with another molecular visualization software.

Key words: molecular visualization, molecular modeling, performance analysis, GridMol system

摘要： 基于网格计算思想开发一个具有计算化学前、后处理功能的系统GridMol，其主要功能包括分子可视化、分子建模和计算作业提交。针对GridMol系统中蛋白质大分子显示和建模遇到的性能问题，给出调整Java 3D场景图进行性能优化的方法，通过GridMol和其他分子可视化软件的性能比较以及自身优化前后的性能比较，证明优化方法取得了良好的效果。

关键词: 分子可视化, 分子建模, 性能分析, GridMol系统

CLC Number: 

• TP311