#key	value
actionname	"help"
add-atom	"1"
add-empty-boundary	""
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-file	"bond.dat"
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	"H"
change-molname	"water"
convex-file	"convexfile"
copy-molecule	"0"
count	"12"
create-micelle	"200"
default-molname	"molname"
deltat	"0.01"
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"
domain-position	"0.  0. 0."
domain-position	"0 0 0"
domain-position	"10. 10. 10."
DoLongrange	"0"
DoPrintDebug	"0"
DoRotate	"0"
DoSaturate	"0"
DoValenceOnly	"0"
element-db	"./"
elements	"1"
elements	"1 8"
end-step	"1"
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-resultfile	"results.dat"
grid-level	"5"
id-mapping	"1"
input	"test.data"
interpolation-degree	"5"
interpolation-steps	"9"
keep-fixed-CenterOfMass	"0"
load	"test.data"
MaxDistance	"-1"
mesh-offset	"0.5,0.5,0.5"
mesh-size	"10,10,10"
min-distance	"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-homologies	"homology.dat"
parse-tremolo-potentials	"argon.potentials"
parse-tremolo-potentials	"tensid.potentials"
parser-parameters	"mpqc"
parser-parameters	"psi3"
periodic	"0"
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"
potential-charges	"1 1"
potential-file	"test.potentials"
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;"
repeat-box	"1 1 1"
reset	1
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	""
save-adjacency	"test.adj"
save-bonds	"test.bond"
save-homologies	"homology.dat"
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-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"
set-boundary-conditions	"Wrap, Wrap, Wrap"
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"
store-grids	"0"
store-saturated-fragment	"BondFragment"
stretch-bond	"1.5"
stretch	"1. 1. 1."
stretch-shapes	"1. 2. 3."
suspend-in-water	"1.0"
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-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"
verbose	"3"
verlet-integration	"forces.dat"