units lj
atom_style hybrid ellipsoid line
region box block -5 5 -5 5 -5 5
create_box 2 box

read_data demo_ellipsoid_line_hybrid.in add append nocoeff

#read_data demo_ellipsoid_only.in add append nocoeff # script with only ellipsoid - runs until pair coeff error (will troubleshoot later)

group groupA type 1:2

comm_style tiled
comm_modify cutoff 3.0 mode single vel yes

velocity groupA zero linear

fix freeze groupA setforce 0.0 0.0 0.0

neighbor 0.7 bin

neigh_modify every 20 delay 0 check no

fix 1 groupA nvt temp 2.50 2.50 1.0

# PAIR_STYLE SECTION: HAS ERRORS, TODO: refine after reading in data

pair_style hybrid gayberne 1.0 1.0 1.0 2.5 line/lj 2.5
pair_modify shift no mix arithmetic
pair_coeff 1 1 gayberne 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
pair_coeff 2 2 line/lj 1.0 1.0 1.0 0.8 1.12

compute newthermo all temp/asphere
compute 0 all property/atom quatw quati quatj quatk shapex shapey shapez

timestep 0.0005

thermo_modify temp newthermo

thermo 10

run 1000