摘要
提出一种快速的分子动力学计算技术——离散化势函数计算方法.使用Lennard-Jones势对微正则系综下多个 液态氩原子系统进行了模拟,验证了离散化势函数计算方法的正确性和有效性.发现使用这种计算方法,可使分子动力 学计算加快约2.5倍.
This paper has put forward a kind of fast molecular dynamics calculation technology - the calculation method of discrete potential function. Many argon atom systems of liquid state as microensemble was simulated with Leonard -Jones potential function. The validity and the correctness of the calculation method of discrete potential function has been verified well. It was discovered that this kind of calculation method can make molecular dynamics calculation quickly about 2.5 times.
出处
《湘潭大学自然科学学报》
CAS
CSCD
2003年第4期83-87,共5页
Natural Science Journal of Xiangtan University
基金
国家自然科学基金资助项目(10372087)
湘潭大学资助项目(01X2X10)
