
units real
boundary p p p
atom_style full

read_data config_ethane1.txt

# interaction styles
pair_style lj/cut/coul/cut 12.0
bond_style harmonic
angle_style harmonic
dihedral_style opls
pair_modify mix geometric tail yes

# OPLS considers 1-4 interactions with 50%. 
special_bonds lj/coul 0.0 0.0 0.5

# force field parameters
# missing nonbonded parameters are inferred from mixing.
pair_coeff   1 1  0.066 3.5      # CT = tetrahedral (sp3) carbon
pair_coeff   2 2  0.03 2.5      # HC = H bound to carbon
bond_coeff   1   268.0 1.529    # CT-CT
bond_coeff   2   340.0 1.09     # CT-HC
angle_coeff  1    37.5 110.7    # CT-CT-HC
angle_coeff  2    33.0 107.8    # HC-CT-HC
dihedral_coeff 1 0.000 0.000 0.318 0.000 # HC-CT-CT-HC

velocity all create 100.0 53244 dist gaussian mom yes rot yes 

timestep 0.25
neigh_modify every 10 delay 20 check yes
thermo 400
thermo_style multi

fix 1 all nve

dump 1 all atom 400 dump.lammpstrj

run 20000

