大家好，我是小马老师。
本文分享lammps gcmc吸附的一个案例代码，上下壁面的通道材料为石墨烯，吸附的分子为tip4p水分子。
吸附过程：
案例代码：
units metal
dimension 3
boundary p p p
atom_style full
neighbor 2 bin
neigh_modify every 1 delay 10 check yes
timestep 0.0005
variable T equal 300
variable seed equal 4928459
region box block 0 100 0 50 0 50 units box
create_box 3 box &
bond/types 1 &
angle/types 1 &
extra/bond/per/atom 10 &
extra/angle/per/atom 10 &
extra/special/per/atom 10
#自定义石墨烯晶格
lattice custom 2.4768 a1 1.0 0.0 0.0 a2 0.0 1.732 0.0 a3 0.0 0.0 1.3727 &
basis 0.0 0.33333 0.0 &
basis 0.0 0.66667 0.0 &
basis 0.5 0.16667 0.0 &
basis 0.5 0.83333 0.0
region low block INF INF INF INF 3 6 units box
region top block INF INF INF INF 46 49 units box
create_atoms 3 region low
create_atoms 3 region top
#Pair Coeff
pair_style hybrid airebo 2.5 1 1 lj/cut/tip4p/long 1 2 1 1 0.1546 12.0
kspace_style pppm/tip4p 1.0e-4
pair_coeff * * lj/cut/tip4p/long 0 0
pair_coeff 1 1 lj/cut/tip4p/long 0.008031034 3.1589
pair_coeff 1 3 lj/cut/tip4p/long 0.00494351 3.28
pair_coeff * * airebo CH.airebo NULL NULL C
bond_style harmonic
angle_style harmonic
bond_coeff 1 0 0.9572
angle_coeff 1 0 104.52
mass 1 15.9994
mass 2 1.008
mass 3 12.011
region h2o block 5 95 5 45 5 45 units box
molecule h2omol TIP4P2005.lammps
create_atoms 0 random 1 5899 h2o mol h2omol 98759
group wat type 1 2
velocity wat create ${T} ${seed} rot yes dist gaussian
compute twat wat temp
compute_modify twat dynamic/dof yes
fix mynvt wat nvt temp ${T} ${T} 0.1
fix_modify mynvt temp twat
fix myshk wat shake 1.0e-4 200 0 b 1 a 1 mol h2omol
compute_modify thermo_temp dynamic/dof yes
fix mygcmc wat gcmc 100 100 0 0 9869 ${T} 0 1 mol &
h2omol pressure 10 region h2o shake myshk
dump 1 all atom 500 dump2.xyz
run 200000
