hello
i simulated 50 water molecules inside CNT , but i am not sure that my result is true or not . please check my input file and help me if i have mistake
thanks a lot
units real
dimension 3
boundary p p p
atom_style full
read_data cnt.data
read_data water.data add append offset 1 1 1 1 0
set type 2 charge 0.41
set type 3 charge -0.82
pair_style hybrid lj/cut 10 lj/cut/tip4p/cut 3 2 2 2 0.15 8.5
#****************************** nanotube **********************
bond_style hybrid morse harmonic
bond_coeff 1 morse 478.9 1.418 2.1867
angle_style hybrid cosine/squared harmonic
angle_coeff 1 cosine/squared 281.1 120.0
dihedral_style opls
dihedral_coeff 1 0.0 25.12 0.0 0.0
pair_coeff 1 1 lj/cut 0.4396 3.851
#***************************** water *************************
bond_coeff 2 harmonic 450 1
angle_coeff 2 harmonic 383 109.47
pair_coeff 2 2 lj/cut/tip4p/cut 0 0
pair_coeff 2 3 lj/cut/tip4p/cut 0 0
pair_coeff 3 3 lj/cut/tip4p/cut 0.1550 3.1536
#**************************** water&cnt *********************
pair_coeff 1 3 lj/cut 0.3126 3.19
pair_coeff 1 2 lj/cut 0 0
timestep 0.1
velocity all create 300 1234 dist gaussian
fix 1 all nvt temp 300 300 10
dump mix_dump all xyz 10 mix_dump.xyz
thermo 10
thermo_style custom step temp press density pe ke etotal
run 100000