control.reax_c.tatb
a290cc687463lammps-icms

control.reax_c.tatb
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			simulation_name reax.tatb ! output files will carry this name + their specific extension

			tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
			energy_update_freq 0
			remove_CoM_vel 500 ! remove the trans. & rot. vel around the CoM every 'this many' steps

			nbrhood_cutoff 4.0 ! near neighbors cutoff for bond calculations in A
			hbond_cutoff 10.0 ! 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
			q_err 1e-6 ! average per atom error norm allowed in GMRES convergence

			geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
			write_freq 0 ! write trajectory after so many steps
			traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
			traj_title TATB ! (no white spaces)
			atom_info 0 ! 0: no atom info, 1: print basic atom info in the trajectory file
			atom_forces 0 ! 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 0 ! 0: do not print bonds, 1: print bonds in the trajectory file
			angle_info 0 ! 0: do not print angles, 1: print angles in the trajectory file