# LAMMPS input file #atom_style bond #read_data data.txt read_restart restart_9000000.txt replicate 2 1 1 # Specify bond parameters bond_style fene bond_coeff 1 30.0 1.5 1.0 1.0 # Turn on the 1-2, 1-3 and 1-4 bonds special_bonds 0.0 1.0 1.0 # Specify initial velocities #velocity all create 1 198113 # Specify rigid components group rigid_grp type 2 fix 1 rigid_grp rigid molecule neigh_modify exclude molecule rigid_grp group nonrigid_grp subtract all rigid_grp # Specify the pair potentials pair_style lj/cut 2.5 pair_modify shift yes pair_coeff 1 1 1 1 1.122 pair_coeff 1 2 1 1 1.122 pair_coeff 2 2 1 1 2.5 # Specify output restart 1000000 restart_*.txt dump 3 all xyz 1000000 x_t*.xyz thermo 10000 thermo_style custom step pe temp vol # Using fix nve for non-rigid part fix 5 nonrigid_grp nve fix 7 all langevin 1 1 1 19818 # Main run timestep 0.005 run 60000000