Hi
i am simulating water inside CNT . here is my input file . in CNT data file i have only atom types but in WATER data file i have bond and angle type , too . when i run i got this error : Incorrect atom format in data file . what should i do to solve this problem ?
units metal
dimension 3
boundary p p p
atom_style full
read_data cnt1.data extra/atom/types 2 extra/bond/types 1 extra/dihedral/types 1
read_data water1.data add append offset 1 0 0 0 0
set type 2 charge 0.41
set type 3 charge -0.82
pair_style hybrid tersoff lj/cut/tip4p/cut 3 2 2 2 0.15 8.5 lj/cut 10
#****************************** nanotube **********************
pair_coeff * * tersoff SiC.tersoff C
pair_coeff 1 2 none
pair_coeff 1 3 none
pair_coeff 2 3 none
#***************************** water *************************
bond_style harmonic
bond_coeff 1 450 0.9572
angle_style charmm
angle_coeff 1 55 104.52 0.0 0.0
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 10000