本人大一之后就没学过化学了,最后一篇paper是要用LAMMPS模拟的NVE实验数据用来预测一些物理统计量,在数据的说明上写着:
"The LAMMPS scripts are designed to perform equilibration simulations on a perfect crystal of
aluminum (Al) to compute the equation of state (eos). These simulations return a pressure (P)
and a temperature (T) as a function of the relative volume (V∗) and relative energy (E∗)
P, T = eos(V∗, E∗) (1)"