Hello users
I am using opls parameters for graphene oxide . when I run this script, run completed and I get the following error:
warning Bond/angle/dihedral extent > half of periodic box length
I read the lammps mailing list about my question bot I do not
Understand.
inpute script:
Created by charmm2lammps v1.6.2 on Fri Jun 3 14:07:02 MDT 2005
units real
neigh_modify delay 2 every 1
atom_style full
read_data mix.data
bond_style harmonic
angle_style harmonic
dihedral_style opls
#improper_style harmonic
pair_style lj/charmm/coul/long 8 10
pair_modify mix arithmetic
kspace_style ewald 1e-4
special_bonds charmm ?
fix 1 all nve
#fix 2 all shake 1e-6 500 b 1 2 3 4 5 6
velocity all create 0.0 12345678 dist uniform
thermo 100
thermo_style multi
timestep 0.5
restart 10 1ac7.restart1 1ac7.restart2
dump 1 all dcd 100 1ac7.dcd
#dump_modify 1 image yes scale yes
run 10000