#key	value
add_atom	"1"
add_empty_boundary	"5,5,5"
Alignment_Axis	"0,0,1"
angle_x	"0."
angle_x	"0"
angle_y	"0."
angle_y	"0"
angle_z	"0 "
angle_z	"0."
angle_z	"0"
axis	"0 0 1"
axis	"0 1 0"
axis	"1 2 1"
bin_end	"10"
bin_end	"20"
bin_end	"359"
bin_end	"359.5"
bin_end	"5"
bin_output_file	"bin_output-10.csv"
bin_output_file	"bin_output-20.csv"
bin_output_file	"bin_output-5.csv"
bin_output_file	"bin_output.csv"
bin_output_file	"emptybox_histogram.dat"
bin_output_file	"hydrogenbox_histogram.dat"
bin_output_file	"waterbox_histogram.dat"
bin_output_file	"waterbox-mirrored_histogram.dat"
bin_start	"0"
bin_start	"-0.5"
bin_start	"10"
bin_start	"5"
bin_width	"1."
bond_degree	"1"
bond_file	"bond.dat"
bondside	"1"
bond_table	"table.dat"
calculate_bounding_box	""
calculate_molar_mass	""
center	"10. 10. 10."
center_in_box	"10 0 0 10 0 10"
change_bond_angle	"100."
change_box	"10 0 0 10 0 10"
change_element	"1"
change_molname	"water"
convex_envelope	"50."
convex_file	"convexfile"
coordinates	"1,0,0"
copy_molecule	"0"
count	"12"
create_micelle	"200"
damping_factor	"0.5"
default_molname	"molname"
deltat	"0.01"
density	"1.0"
depth_first_search	"2."
dipole_angular_correlation	"H2O"
distance	"1.55"
distances	"3.1 3.1 3.1"
distances	"3.1 3.1 3.1"
distance_to_boundary	"1."
distance_to_molecule	"1.5"
distance_to_molecule	"2.1"
distance_to_vector	"named_vector"
domain_position	"0.  0. 0."
domain_position	"0 0 0"
domain_position	"10. 10. 10."
DoCyclesFull	"0"
DoLongrange	"0"
DoOutputEveryStep	"0"
DoPrintDebug	"0"
DoRotate	"0"
DoSaturate	"0"
DoSmearElectronicCharges	"0"
DoValenceOnly	"0"
element_db	"./"
elements	"1"
elements	"1 8"
end_step	"1"
enforce_net_zero_charge	"0"
ExcludeHydrogen	"1"
fastparsing	"1"
filename	"test.exttypes"
fill_molecule	"filler.xyz"
fill_void	"hydrogen.xyz"
fill_void	"water.data"
fill_void	"water.xyz"
forces_file	"test.forces"
fragment_charges	"1 1"
fragment_executable	"mpqc"
fragment_jobs	"Job00.in"
fragment_molecule	"./"
fragment_path	"test/"
fragment_prefix	"BondFragment"
grid_level	"5"
help	"help"
id_mapping	"1"
input	"test.data"
input_to_vector	"named_vector"
inter_order	"2"
interpolation_degree	"5"
interpolation_steps	"9"
keep_bondgraph	"1"
keep_fixed_CenterOfMass	"0"
load	"test.data"
load_session	"test.py"
MaxDistance	"-1"
max_distance	"0"
max_meshwidth	"0.3"
mesh_offset	"0.5,0.5,0.5"
mesh_size	"10,10,10"
min_distance	"1."
mirror_atoms	"1.,1.,1."
molecule_by_id	"0"
near_field_cells	"3"
nonconvex_envelope	"25"
nonconvex_file	"NonConvexEnvelope"
nonconvex_file	"nonconvexfile"
offset	"0"
offset	"1"
order	"2"
output_as	"store.conf"
output_as	"store.data"
output_as	"store.pdb"
output_as	"store.xyz"
output_as	"test.in"
output_every_step	"1"
output_file	"emptybox_values.dat"
output_file	"hydrogenbox_values.dat"
output_file	"output-10.csv"
output_file	"output-20.csv"
output_file	"output-5.csv"
output_file	"output.csv"
output_file	"waterbox-mirrored_values.dat"
output_file	"waterbox_values.dat"
output_types	"xyz"
output_types	"xyz mpqc"
parse_atom_fragments	"atomfragments.dat"
parse_fragment_results	"results.dat"
parse_homologies	"homology.dat"
parse_particle_parameters	"water.particles"
parse_potentials	"water.potentials"
parse_state_files	"1"
parse_tremolo_potentials	"argon.potentials"
parse_tremolo_potentials	"tensid.potentials"
parser_parameters	"mpqc"
parser_parameters	"psi3"
periodic	"0"
plane_offset	"5."
plane_to_vector	"named_vector"
position	"0 0 0"
position	"0 0 1"
position	"0 0 10"
position	"10 10 10"
position	"10. 10. 10."
position	"1 2 1"
position	"5.63 5.71 5.71"
position	"7.283585982 3.275186040 3.535886037"
position	"9.78 2.64 2.64"
position_to_vector	"named_vector"
potential_charges	"1 1"
potential_type	"morse"
radius	"20."
random_atom_displacement	"0."
random_molecule_displacement	"0."
random_number_distribution_parameters	"max=20;"
random_number_engine_parameters	"seed=2;"
random_perturbation	"0.1"
remove_geometry	"named_vector"
repeat_box	"1 1 1"
reset	1
reverse	"0"
rotate_around_bond	"90."
rotate_around_origin	"180."
rotate_around_origin	"20."
rotate_around_origin	"360."
rotate_around_origin	"90."
rotate_around_self	"180."
rotate_around_self	"180"
rotate_around_self	"20."
rotate_around_self	"360."
rotate_around_self	"90."
rotate_to_principal_axis_system	"0,0,1"
save_adjacency	"test.adj"
save_bonds	"test.bond"
save_atom_fragments	"atomfragments.dat"
save_fragment_results	"results.dat"
save_homologies	"homology.dat"
save_particle_parameters	"water.particles"
save_potentials	"water.potentials"
save_selected_atoms	"testsave.xyz"
save_selected_atoms_as_exttypes	"test.exttypes"
save_selected_molecules	"testsave.xyz"
save_temperature	"test.ekin"
scale_box	"0.5 1. 0.9"
select_atom_by_element	"1"
select_atom_by_element	"4"
select_atom_by_id	"0"
select_atom_by_name	"H1"
select_atom_by_order	"1"
select_atoms_inside_cuboid	"10 10 10"
select_atoms_inside_cuboid	"2 2 2"
select_atoms_inside_sphere	"0.2"
select_atoms_inside_sphere	"10"
select_atoms_inside_sphere	"7."
select_molecule_by_id	"0"
select_molecule_by_id	"1"
select_molecule_by_id	"4"
select_molecule_by_order	"-1"
select_molecule_by_order	"1"
select_molecule_by_order	"-2"
select_molecule_by_order	"2"
select_molecules_by_formula	"C2H5(OH)"
select_molecules_by_formula	"C6H6"
select_molecules_by_formula	"H2O"
select_molecules_by_name	"water"
select_shape_by_name	"sphere2"
server_address	"127.0.0.1"
server_port	"1026"
session_type	"cli"
set_bond_degree	"1"
set_boundary_conditions	"Wrap, Wrap, Wrap"
set_max_iterations	"10"
set_parser_parameters	"basis = 4-31G"
set_parser_parameters	"basis = 4-31G;maxiter=499;theory=CLKS;"
set_parser_parameters	"maxiter = 499"
set_parser_parameters	"theory=CLKS"
set_parser_parameters	"wfn=scf"
set_parser_parameters	"ref=uhf"
set_output	"tremolo"
set_random_number_distribution	"uniform_int"
set_random_number_engine	"lagged_fibonacci607"
set_threshold	"1e-6"
set_tremolo_atomdata	"ATOMDATA type id x=3"
set_world_time	"10"
shape_name	"sphere1"
shape_op	"AND"
shape_type	"sphere"
skiplines	"1"
skiplines	"2"
start_step	"0"
steps	"5"
step_world_time	"1"
store_grids	"0"
store_saturated_fragment	"BondFragment"
store_session	"test.sh"
stretch_bond	"1.5"
stretch	"1. 1. 1."
stretch_shapes	"1. 2. 3."
take_best_of		"5"
tesselation_radius	"5."
time_step_zero	"0"
training_file	"training.dat"
translate_atoms	"1. 0. 0."
translate_shapes	"1. 2. 3."
translation	"0. 0. 0."
unselect_atom_by_element	"1"
unselect_atom_by_element	"4"
unselect_atom_by_id	"0"
unselect_atom_by_name	"H1"
unselect_atom_by_order	"1"
unselect_atoms_inside_cuboid	"10 10 10"
unselect_atoms_inside_cuboid	"2 2 2"
unselect_atoms_inside_sphere	"10"
unselect_atoms_inside_sphere	"7."
unselect_molecule_by_id	"0"
unselect_molecule_by_id	"4"
unselect_molecule_by_order	"-1"
unselect_molecule_by_order	"1"
unselect_molecule_by_order	"-2"
unselect_molecule_by_order	"2"
unselect_molecules_by_formula	"C2H5(OH)"
unselect_molecules_by_formula	"C3H8"
unselect_molecules_by_formula	"C6H6"
unselect_molecules_by_formula	"H2O"
unselect_molecules_by_name	"water"
unselect_shape_by_name	"cube42"
use_bondgraph	"1"
UseImplicitCharges	"1"
verbose	"3"
verlet_integration	"forces.dat"