#LAMMPS Input file generated by Avogadro
# DODECANE

 units real
dimension 3
boundary p p p
atom_style molecular

pair_style	table linear 1000

bond_style table linear 1000
angle_style table linear 180
#dihedral_styale table linear 180

#bond_style harmonic
#angle_style harmonic
dihedral_style opls

read_data dodecane.data

neighbor 10.0 bin
neigh_modify one 30000 page 300000

pair_coeff	1 1 A-A.pot VOTCA 12
pair_coeff	2 2 B-B.pot VOTCA 12
pair_coeff	1 2 A-B.pot VOTCA 12

bond_coeff 1 bond_01.pot VOTCA
bond_coeff 2 bond_02.pot VOTCA

angle_coeff 1 angle_01.pot VOTCA

#dihedral_coeff 1 dihedral_01.pot VOTCA

#bond_coeff 1 10.7528 3.46611
#bond_coeff 2 11.5737 3.43994

#angle_coeff 1 0.00352 180

dihedral_coeff 1 -0.499812 -0.173601 0.140647 -0.0481172

velocity      all create 450.0 1231
velocity      all zero linear

timestep 1
thermo 1000
thermo_style  custom step temp etotal ke pe press vol density # xlo xhi ylo yhi zlo zhi
#########################################
reset_timestep 0

#fix           1 all npt temp 450.0 450.0 100.0 tchain 1 aniso 1.0 1.0 1000.0
fix           1 all nvt temp 450.0 450.0 100.0 tchain 1

run 1500000

reset_timestep 0

dump          traj all atom 5000 traj.dump

variable      mypress equal press
fix           pressure all print 5000 "${mypress}" file dodecane.press screen no title "LAMMPS_PRESSURE"

run 1000000
write_data    dodecane.out.data nocoeff
