# VARIABLES variable fname index data.txt variable simname index ellipsoids # Initialization units real atom_style hybrid ellipsoid charge boundary p p p log log.${simname}.txt read_data ${fname} set type 1 mass 100.0 pair_style lj/cut/coul/debye 0.126 0 40 dielectric 80.0 pair_coeff 1 1 0.00000 0.0 0 40 neighbor 10.0 bin neigh_modify check yes every 1 delay 0 compute q all property/atom quatw quati quatj quatk compute shape all property/atom shapex shapey shapez timer timeout 1:00:00 dump 1 all custom 100 out.dump & id x y z c_q[1] c_q[2] c_q[3] c_q[4] & c_shape[1] c_shape[2] c_shape[3] q type fx fy fz tqx tqy tqz dump_modify 1 sort id comm_style tiled fix bl all balance 100 1.0 rcb out tmp.balance fix 1 all nve/asphere fix 2 all langevin 300.0 300.0 100000 123 angmom 3.0 gjf yes thermo_style custom step temp pe epair ke spcpu thermo 100 timestep 40 run 1000000000