units lj atom_style bond boundary f f f # special_bonds lj/coul 0 1 1 lattice fcc 1.0 region box block -10 10 -10 10 -10 10 create_box 3 box bond/types 1 extra/bond/per/atom 4 extra/special/per/atom 8 pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 pair_coeff 1 2 1.0 1.0 5.0 mass * 1.0 bond_style fene bond_coeff * 30 1.5 1.0 1.0 neigh_modify delay 0 group addatoms type 2 region mobile block 0 5 0 5 2 INF group mobile region mobile compute add addatoms temp compute_modify add dynamic/dof yes extra/dof 0 fix 1 addatoms nve fix 2 mobile langevin 1.0 1.0 1.0 587283 fix 3 mobile nve molecule TetraPEG molecule.TetraPEG fix 4 addatoms deposit 1000 0 100 12345 region box near 1.0 mol TetraPEG vz -1.0 -1.0 fix 5 addatoms wall/reflect xlo EDGE xhi EDGE fix 6 addatoms wall/reflect ylo EDGE yhi EDGE fix 7 addatoms wall/reflect zlo EDGE zhi EDGE thermo_style custom step atoms temp epair etotal press thermo 100 thermo_modify temp add lost/bond ignore lost warn compute b1 all property/local btype batom1 batom2 compute b2 all bond/local dist engpot force dump 1 all local 500 *_Bond_Analysis index c_b1[*] c_b2[*] dump 2 all custom 500 *_Monomer_Coordinates id type mol x y z ix iy iz run 100000