lmp_control
d1bbe9546c02lammm-devel

lmp_control
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			simulation_name RDX_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 RDX ! (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