forked from lijiext/lammps
18 lines
1013 B
Plaintext
18 lines
1013 B
Plaintext
simulation_name ZnOH2_example ! output files will carry this name + their specific ext
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tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
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energy_update_freq 1
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nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
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hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
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bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
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thb_cutoff 0.001 ! cutoff value for three body interactions
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write_freq 1 ! write trajectory after so many steps
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traj_title ZnOH2 ! (no white spaces)
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atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
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atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
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atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
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bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
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angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
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