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采用hyperchem 7.5软件,分别在4种力场(Amber、Opls、MM+、Bio+)下模拟了烷烃类、芳香烃类、醇类物质的能量项:总能量(total energy)、键能(bond)、角度(angle)、二面角(dihedral)、范德华作用能(vdw)、扭转力(stretch-bend)、势能(epot)。用Origin软件,分析了上述物质不同力场下各种能量项与表面内力的相关性,结果表明在4个力场下范德华作用能(vdw)与表面内力的相关性最佳。同时通过SAS软件对上述物质建立数学模型(多元线性回归方程),该回归模型表明在Bio+力场下,各能量项与表面内力的相关性最佳,表面内力计算值与实验值相关系数可达0.8777。通过这些分析,我们不仅描述了各能量项与表面内力的相关性,同时开辟了一种理论角度研究表面内力的方法。
Hyperchem 7.5 software was used to simulate the energy items of alkanes, aromatic hydrocarbons and alcohols under four kinds of force fields (Amber, Opls, MM +, Bio +) respectively: total energy, bond, Angle, dihedral, vdw, stretch-bend, epot. Origin software was used to analyze the correlation between various energy terms and surface internal forces under different force fields. The results show that the correlation between van der Waals action energy (vdw) and surface internal force is the best under four force fields. At the same time, SAS software was used to establish a mathematical model (multiple linear regression equation) of the above substances. The regression model showed that under the Bio + force field, the correlation between each energy term and the surface internal force was the best, and the correlation coefficient between the calculated internal surface force and the experimental value was 0.8777. Through these analyzes, we not only describe the correlation between energy terms and surface internal forces, but also open up a theoretical approach to the study of surface internal forces.