作者Author: 霍元甲 时间: 2023-3-1 17:19
LJ potentials are used for both C–O and Cu–O interactions.
The LJ parameters are determined as εC–O = 0.3975 kJ mol−1, σC–O = 3.19 Å,
εCu–O = 0.7113 kJ mol−1 and σC–O = 3.19 Å to match the experimental contact
angles for water/graphite and water/Cu.
文章里的叙述，我现在只知道单个原子的在itp文件里有，但不知道原子间的应该在哪设置作者Author: sobereva 时间: 2023-3-2 06:25
霍元甲 发表于 2023-3-1 17:19
LJ potentials are used for both C–O and Cu–O interactions.
The LJ parameters are determined as ε ...