摘要
采用构型偏倚Monte Carlo模拟方法,在等温等压系综中比较了CHARMM22、OPLS-aa和Compass分子力场势能模型对不同温度下苯酚密度预测的准确性。模拟过程中,体积变化、构型偏倚链增长、质心的平移和绕质心的旋转移动的概率分别为0.5%、32.5%、33%和34%。模拟结果表明,Compass力场模型能较好地预测苯酚的密度,低温下其预测的相对误差小于2%,但随着温度的升高3种力场模型预测值与实验值的相对误差增加。
The prediction accuracy of phenol density at different temperature by configurationally-bias Monte Carlo simulation was compared,and phenol was modeled by CHARMM22,OPLS-aa and Compass force fields,respectively.Simulations were conducted in isothermal-isobaric ensemble,in which Monte Carlo moved consist of volume changes,configurationally-bias regrowths,translation of the center-of-mass,and rotation about the center-of-mass.The probabilities of these moves were 0.5%,32.5%,33% and 34%,respectively.It was show...
出处
《武汉理工大学学报》
CAS
CSCD
北大核心
2008年第3期40-42,共3页
Journal of Wuhan University of Technology
基金
国家自然科学基金(50576028
20476083)
湖北省自然科学基金(2007ABA199)
关键词
苯酚
密度
蒙特卡洛
分子模拟
phenol
density
monte carlo
molecular simulation
