lammps模拟石墨烯吸附水分子(gcmc)

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