看文献就是NPT、NVT 来回动力学模拟实现密度的还原。我想请教一下，下面的at the relaxed density该如何实现，是直接用前面动力学模拟生成的晶胞进行运算吗？还是有其他的操作呢？
Accomplishment of MD simulation with NVT ensemble at 298.15 K was done at the relaxed density for 3 ns employing cell multipole method (CMM). 返回小木虫查看更多