forked from lijiext/lammps
18 lines
1009 B
Plaintext
18 lines
1009 B
Plaintext
|
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
|