标题: 求助锌电极-电解液模型中电解液嵌入电极 [打印本页] 作者Author: Blythe773 时间: 5 hour ago 标题: 求助锌电极-电解液模型中电解液嵌入电极 我现在建了一个锌电极和三氟甲基磺酸锌电解液的界面模型，并对其进行了能量最小化，得到的结果会有部分电解液嵌入电极中，放大后能看到有三氟甲基磺酸锌离子和水分子与锌成键，请问这是什么原因，下面是我用的em.mdp参数; Parameters describing what to do, when to stop and what to save
integrator = steep
emtol = 100.0
emstep = 0.01
nsteps = 50000
nstxout = 100
; Parameters describing how to find the neighbors of each atom and how to calculate the interactions
nstlist = 10
cutoff-scheme = Verlet
rlist = 1.2
coulombtype = cutoff
rcoulomb = 1.2
vdw-type = cutoff
vdw-modifier = Potential-shift
rvdw-switch = 1.0
rvdw = 1.2
pbc = xyz
DispCorr = no
; vmd em.gro em.trr
freezegrps = ZN-Electrode
freezedim = Y Y Y
作者Author: 牧生 时间: 3 hour ago http://sobereva.com/534作者Author: pal 时间: 2 hour ago
电极是不是没做成周期性的