ProteinDF

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简介  
用于大标度蛋白质计算的量子化学和分子动力学程序,它使用基于密度泛函理论的高斯型分子轨道方法,适用于巨型分子体系,特别是含金属的蛋白质。程序包含五部分:统一的图形用户界面,自动模拟,从头分子动力学和结构优化,用于超级计算机的模块,以及蛋白质波函数据库。
图形界面部分使用Java 1.4.0和Java3D 1.3.1编写,计算部分使用C++语言编写,用MPICH实现并行化。使用手册为日文。