units lj atom_style ellipsoid lattice sc 0.02 region box block 0 16 0 16 0 16 create_box 1 box create_atoms 1 box set group all quat/random 982381 mass 1 1.5 shape 1 1 1 3 compute rot all temp/asphere group aspheroid type 1 variable dof equal count(aspheroid)+2 compute_modify rot extra ${dof} velocity all create 5.0 41787 loop geom pair_style gayberne 1.0 3.0 1.0 4.0 pair_coeff 1 1 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2 4.0 neighbor 0.3 bin timestep 0.002 thermo_style custom step temp etotal vol epair press pe thermo 100 fix 1 all npt/asphere 5.0 5.0 0.1 xyz 0.0 8.0 0.1 compute_modify 1_temp extra ${dof} run 1000 unfix 1 fix 1 all npt/asphere 5.0 5.0 0.1 xyz 8.0 8.0 0.1 run 1000