Dear lammps developers and users,
I am using the lammps to investigate the wettability of the water on illite. In my simulation system, the methane and the water are located in the quartz slit pore. I use thed fix nvt command. If I donot rigid the quartz wall, the water will be adsorbed on the quartz surface, which is reasonable. But if I use the setforce 0 0 0 and addforce 0 0 0 command to rigid the quartz wall, the water will not be adsorbed on the quartz surface, which is not reasonable.
Could you please help me to see why dose this happen?
The in file is as follows:
log 1.2H2O8nmCH4Quartz_nvt.log
units real
atom_style full
dimension 3
boundary p p p
LJ potentials
pair_style lj/cut/coul/long 12.5
bond_style harmonic
angle_style harmonic
pair_modify mix arithmetic
kspace_style pppm 1.0e-5
read_restart 1.2H2O8nmCH4Quartz_min.restart
#pair_coeff * * 1.0 1.0 2.5
neighbor 2 bin
neigh_modify every 1 delay 0 check yes
define groups
group lower id 1:7650
group upper id 7651:15300
group methane id 15301:18500
group water id 18501:18680
group flow union methane water
initial velocities
compute mobile all temp
velocity all create 363.15 482748 temp mobile
fix 111 all nvt temp 363.15 363.15 100
#velocity lower set 0.0 0.0 0.0
#fix 1 lower setforce 0.0 0.0 0.0
#fix 2 lower aveforce 0.0 0.0 0.0
#velocity upper set 0.0 0.0 0.0
#fix 3 upper setforce 0.0 0.0 0.0
#fix 4 upper aveforce 0.0 0.0 0
Run
timestep 1
thermo 1000
thermo_style multi
thermo_modify temp mobile
dump 1 all atom 500 1.2H2O8nmCH4Quartz_nvt.lammpstrj
run 50000
#minimize 1.0e-7 1.0e-9 1000 100000
write_data 1.2H2O8nmCH4Quartz_nvt.data
write_restart 1.2H2O8nmCH4Quartz_nvt.restart
Many Thanks,
Guohui Chen