在用MS Forcite模块计算内聚能密度时，提示有下列信息：Some Cohesive energy densities are negative and have been omitted from the calculation.
They do not contribute to the average or standard error values and appear as blanks in the study table.
If the trajectory has been generated via Molecular Dynamics this probably indicates that
equilibrium has not been reached. Try equilibrating for a longer period of time.

在CED计算之前，先进行了NVT系综分子动力学计算，再进行NPT系综分子动力学计算，后来又延长了MD计算时间，仍然有上面的文字提示，显示系统未平衡，求大神指点…… 返回小木虫查看更多