units real atom_style full pair_style lj/cut/coul/cut 8.0 10.0 bond_style harmonic angle_style harmonic dihedral_style harmonic improper_style harmonic kspace_style pppm 0.0001 read_data 66.lammps05 neighbor 2.0 bin neigh_modify delay 5 timestep 2.0 thermo_style multi thermo 50 fix 1 all nvt 275.0 275.0 100.0 fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 # group peptide type <= 12 # dump 1 peptide atom 10 dump.peptide run 10000