# initialisation
units           lj
atom_style      hybrid ellipsoid molecular
        
# bring in configuration
read_data 	example.dat

set             type 1 shape 0.9 0.9 0.9
set             type 2 shape 1.0 1.89 0.88
set 		type 1 mass 1.0
set		type 2 mass 6.36

group           core type 1
group		int type 2

# pair styles
pair_style      gayberne 1 1 5 5.0
pair_coeff      1 2 1 1 0 0 0 0 0 0 1.5
pair_coeff      1 1 0.1 1 1 1 1 1 1 1 1.5
pair_coeff      2 2 10 1 1 0.01 0.01 1 0.01 0.01

# settings
neighbor        2.0 bin
neigh_modify    exclude molecule all
compute		rottemp all temp/asphere dof all

compute         angmom all property/atom angmomx angmomy angmomz
compute         vel all property/atom vx vy vz
compute         mass all property/atom mass


fix             rigid all rigid/small molecule langevin 1.0 1.0 1.0 56489

compute		rigke all ke/rigid rigid
compute		rigrot all erotate/rigid rigid
variable	rigtotke equal (c_rigke+c_rigrot)/count(all)
compute		ase all erotate/asphere
compute		ket all ke
variable        asphke equal (c_ase+c_ket)/count(all)


thermo_style    custom step c_rottemp ke v_asphke f_rigid v_rigtotke
thermo_modify   temp rottemp
thermo		5000


timestep        0.03
run             200000