# Gay-Berne benchmark # biaxial ellipsoid mesogens in isotropic phase # shape: 2 1.5 1 # cutoff 4.0 with skin 0.8 # NPT, T=2.4, P=8.0 units lj atom_style ellipsoid # creation #lattice sc 0.22 #region box block 0 32 0 32 0 32 #create_box 1 box #create_atoms 1 box #set group all quat/random 982381 read_data data.gb compute rot all temp/asphere group spheroid type 1 variable dof equal count(spheroid)+3 compute_modify rot extra ${dof} velocity all create 2.4 41787 loop geom pair_style gayberne 1.0 3.0 1.0 4.0 pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2 neighbor 0.8 bin timestep 0.002 thermo 20 # equilibration #fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1 #compute_modify 1_temp extra ${dof} #run 100 #write_restart tmp.restart fix 1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2 run 100