# Initialization
units lj
atom_style ellipsoid
boundary p p p

# Simulation box
region box block 0 100 0 100 0 100 units box
create_box 1 box
create_atoms 1 random 100 1234 box
# Ellipsoid particles' shape
set type 1 shape 1 1 0.5
set type 1 mass 1
# Neighbor and Communication setup
neighbor 2.0 multi

neigh_modify delay 0 every 1 check yes
comm_modify mode multi
timestep 0.0000001

# Gay-Berne potential
pair_style gayberne 1.0 1.0 1.0 1.0
pair_coeff 1 1 1.0 1.0 1 1 1 1 1 1 2.5


# Thermodynamics
thermo 100
thermo_style custom step temp etotal press vol
thermo_modify flush yes

# Define region for GCMC insertion

# Initialize velocities
velocity all create 1.0 12345 loop geom

# NVT equilibration (optional)
fix eq all nvt temp 1.0 1.0 0.1
run 1000
unfix eq

# GCMC insertion of ellipsoid particles
fix 2 all gcmc 1 10 10 1 29494 1.0 1.0 0.5 region box full_energy
run 2000
unfix 2

# Optional: Minimization after GCMC
min_style cg
minimize 1.0e-4 1.0e-6 1000 10000

# Output
write_data final.data
write_restart final.restart