parm.lammps

# LAMMPS parameter file 
# Created using atb2lammps 
# https://github.com/simongravelle/atb2lammps

mass 1 1.008 
mass 2 1.008 
mass 3 12.011 
mass 4 15.9994 

pair_coeff 1 1 0.028293679 2.373408 
pair_coeff 1 2 0.0 0.0 
pair_coeff 2 2 0.0 0.0 
pair_coeff 1 3 0.08326144 2.583157 
pair_coeff 2 3 0.0 0.0 
pair_coeff 3 3 0.24501823 2.8114421 
pair_coeff 1 4 0.06634514 2.6535041 
pair_coeff 2 4 0.0 0.0 
pair_coeff 3 4 0.19523767 2.8880062 
pair_coeff 4 4 0.11949714 3.1000042 

bond_coeff 1 349.27414 1.09 
bond_coeff 2 399.79163 1.43 
bond_coeff 3 400.0343 1.53 
bond_coeff 4 349.92828 1.1 
bond_coeff 5 442.1606 0.972 
bond_coeff 6 179.2543 0.971 

angle_coeff 1 47.69405 109.5 
angle_coeff 2 55.12715 109.5 
angle_coeff 3 47.634956 109.6 
angle_coeff 4 55.113907 111.0 
angle_coeff 5 47.501896 108.53 
angle_coeff 6 54.956596 107.6 
angle_coeff 7 47.48167 109.5 
angle_coeff 8 55.0234 111.4 

dihedral_coeff 1 0.30114722 1 3 
dihedral_coeff 2 1.414914 1 3 
dihedral_coeff 3 0.0 1 1 

improper_coeff 1 40.015087 35.26439