#newmodel# units real atom_style full dimension 3 boundary p p p read_data newmodel66.data pair_style lj/cut/coul/long 10 8 bond_style hybrid harmonic morse angle_style hybrid harmonic cosine/squared dihedral_style harmonic pair_coeff 1 1 0.1051 3.851 pair_coeff 1 2 0.1051 3.851 pair_coeff 1 3 0.0749 3.190 pair_coeff 2 2 0.1051 3.851 pair_coeff 2 3 0.0749 3.190 pair_coeff 3 3 0.1554 3.166 pair_coeff * 4 0 0 bond_coeff * morse 114.46 2.1867 1.418 bond_coeff 3 harmonic 1000 1.0 angle_coeff * cosine/squared 67.2 120 angle_coeff 3 harmonic 100 109.47 dihedral_coeff * 3 -1 2 pair_modify tail yes kspace_style pppm 1.0e-4 neighbor 2 bin neigh_modify delay 0 every 1 check yes group rightgra id <> 1 72 group leftgra id <> 553 624 group cnt type 2 group water type 3 4 min_style cg minimize 1e-4 1e-6 100 1000 run 100