带上、下壁面的xy周期体系
在mdp中将周期部分修改为:
pbc = xy ; 2-D PBC
nwall = 2
wall-atomtype = CG321 CG321
wall-type = 9-3
wall-density = 4.6 4.6
wall-ewald-zfac = 3
wall-r-linpot = 0.01
ewald-geometry = 3dc
在添加一个带壁面参数的itp,内容为:
[ atomtypes ]
; name at.num mass charge ptype sigma epsilon
CG321 6 12.011 0.000 A 0.358141 0.023430
手机版“神探玺洛克”请扫码