simulation_name CHO_example ! output files will carry this name + their specific ext tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation energy_update_freq 1 nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs thb_cutoff 0.001 ! cutoff value for three body interactions write_freq 1 ! write trajectory after so many steps traj_title CHO ! (no white spaces) atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file