| 1 | #key value
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| 2 | add-atom "1"
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| 3 | add-empty-boundary "5,5,5"
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| 4 | Alignment-Axis "0,0,1"
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| 5 | angle-x "0."
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| 6 | angle-x "0"
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| 7 | angle-y "0."
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| 8 | angle-y "0"
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| 9 | angle-z "0 "
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| 10 | angle-z "0."
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| 11 | angle-z "0"
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| 12 | axis "0 0 1"
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| 13 | axis "0 1 0"
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| 14 | axis "1 2 1"
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| 15 | bin-end "10"
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| 16 | bin-end "20"
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| 17 | bin-end "359"
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| 18 | bin-end "359.5"
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| 19 | bin-end "5"
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| 20 | bin-output-file "bin_output-10.csv"
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| 21 | bin-output-file "bin_output-20.csv"
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| 22 | bin-output-file "bin_output-5.csv"
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| 23 | bin-output-file "bin_output.csv"
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| 24 | bin-output-file "emptybox_histogram.dat"
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| 25 | bin-output-file "hydrogenbox_histogram.dat"
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| 26 | bin-output-file "waterbox_histogram.dat"
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| 27 | bin-output-file "waterbox-mirrored_histogram.dat"
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| 28 | bin-start "0"
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| 29 | bin-start "-0.5"
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| 30 | bin-start "10"
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| 31 | bin-start "5"
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| 32 | bin-width "1."
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| 33 | bond-degree "1"
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| 34 | bond-file "bond.dat"
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| 35 | bond-table "table.dat"
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| 36 | calculate-bounding-box ""
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| 37 | calculate-molar-mass ""
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| 38 | center "10. 10. 10."
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| 39 | center-in-box "10 0 0 10 0 10"
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| 40 | change-bond-angle "100."
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| 41 | change-box "10 0 0 10 0 10"
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| 42 | change-element "1"
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| 43 | change-molname "water"
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| 44 | convex-envelope "50."
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| 45 | convex-file "convexfile"
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| 46 | copy-molecule "0"
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| 47 | count "12"
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| 48 | create-micelle "200"
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| 49 | default-molname "molname"
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| 50 | deltat "0.01"
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| 51 | density "1.0"
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| 52 | depth-first-search "2."
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| 53 | dipole-angular-correlation "H2O"
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| 54 | distance "1.55"
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| 55 | distances "3.1 3.1 3.1"
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| 56 | distances "3.1 3.1 3.1"
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| 57 | distance-to-boundary "1."
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| 58 | distance-to-molecule "1.5"
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| 59 | distance-to-molecule "2.1"
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| 60 | domain-position "0. 0. 0."
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| 61 | domain-position "0 0 0"
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| 62 | domain-position "10. 10. 10."
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| 63 | DoCyclesFull "0"
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| 64 | DoLongrange "0"
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| 65 | DoOutputEveryStep "0"
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| 66 | DoPrintDebug "0"
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| 67 | DoRotate "0"
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| 68 | DoSaturate "0"
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| 69 | DoSmearElectronicCharges "0"
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| 70 | DoValenceOnly "0"
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| 71 | element-db "./"
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| 72 | elements "1"
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| 73 | elements "1 8"
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| 74 | end-step "1"
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| 75 | enforce-net-zero-charge "0"
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| 76 | ExcludeHydrogen "1"
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| 77 | fastparsing "1"
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| 78 | filename "test.exttypes"
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| 79 | fill-molecule "filler.xyz"
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| 80 | fill-void "hydrogen.xyz"
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| 81 | fill-void "water.data"
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| 82 | fill-void "water.xyz"
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| 83 | forces-file "test.forces"
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| 84 | fragment-charges "1 1"
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| 85 | fragment-executable "mpqc"
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| 86 | fragment-jobs "Job00.in"
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| 87 | fragment-molecule "./"
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| 88 | fragment-path "test/"
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| 89 | fragment-prefix "BondFragment"
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| 90 | grid-level "5"
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| 91 | help "help"
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| 92 | id-mapping "1"
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| 93 | input "test.data"
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| 94 | inter-order "2"
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| 95 | interpolation-degree "5"
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| 96 | interpolation-steps "9"
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| 97 | keep-bondgraph "1"
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| 98 | keep-fixed-CenterOfMass "0"
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| 99 | load "test.data"
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| 100 | load-session "test.py"
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| 101 | MaxDistance "-1"
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| 102 | max-meshwidth "0.3"
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| 103 | mesh-offset "0.5,0.5,0.5"
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| 104 | mesh-size "10,10,10"
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| 105 | min-distance "1."
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| 106 | mirror-atoms "1.,1.,1."
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| 107 | molecule-by-id "0"
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| 108 | near-field-cells "3"
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| 109 | nonconvex-envelope "25"
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| 110 | nonconvex-file "NonConvexEnvelope"
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| 111 | nonconvex-file "nonconvexfile"
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| 112 | offset "0"
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| 113 | offset "1"
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| 114 | order "2"
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| 115 | output-as "store.conf"
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| 116 | output-as "store.data"
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| 117 | output-as "store.pdb"
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| 118 | output-as "store.xyz"
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| 119 | output-as "test.in"
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| 120 | output-every-step "1"
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| 121 | output-file "emptybox_values.dat"
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| 122 | output-file "hydrogenbox_values.dat"
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| 123 | output-file "output-10.csv"
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| 124 | output-file "output-20.csv"
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| 125 | output-file "output-5.csv"
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| 126 | output-file "output.csv"
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| 127 | output-file "waterbox-mirrored_values.dat"
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| 128 | output-file "waterbox_values.dat"
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| 129 | output-types "xyz"
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| 130 | output-types "xyz mpqc"
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| 131 | parse-atom-fragments "atomfragments.dat"
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| 132 | parse-fragment-results "results.dat"
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| 133 | parse-homologies "homology.dat"
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| 134 | parse-particle-parameters "water.particles"
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| 135 | parse-potentials "water.potentials"
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| 136 | parse-state-files "1"
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| 137 | parse-tremolo-potentials "argon.potentials"
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| 138 | parse-tremolo-potentials "tensid.potentials"
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| 139 | parser-parameters "mpqc"
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| 140 | parser-parameters "psi3"
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| 141 | periodic "0"
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| 142 | plane-offset "5."
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| 143 | position "0 0 0"
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| 144 | position "0 0 1"
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| 145 | position "0 0 10"
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| 146 | position "10 10 10"
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| 147 | position "10. 10. 10."
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| 148 | position "1 2 1"
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| 149 | position "5.63 5.71 5.71"
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| 150 | position "7.283585982 3.275186040 3.535886037"
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| 151 | position "9.78 2.64 2.64"
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| 152 | potential-charges "1 1"
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| 153 | potential-type "morse"
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| 154 | radius "20."
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| 155 | random-atom-displacement "0."
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| 156 | random-molecule-displacement "0."
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| 157 | random-number-distribution-parameters "max=20;"
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| 158 | random-number-engine-parameters "seed=2;"
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| 159 | repeat-box "1 1 1"
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| 160 | reset 1
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| 161 | rotate-around-origin "180."
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| 162 | rotate-around-origin "20."
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| 163 | rotate-around-origin "360."
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| 164 | rotate-around-origin "90."
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| 165 | rotate-around-self "180."
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| 166 | rotate-around-self "180"
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| 167 | rotate-around-self "20."
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| 168 | rotate-around-self "360."
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| 169 | rotate-around-self "90."
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| 170 | rotate-to-principal-axis-system "0,0,1"
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| 171 | save-adjacency "test.adj"
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| 172 | save-bonds "test.bond"
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| 173 | save-atom-fragments "atomfragments.dat"
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| 174 | save-fragment-results "results.dat"
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| 175 | save-homologies "homology.dat"
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| 176 | save-particle-parameters "water.particles"
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| 177 | save-potentials "water.potentials"
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| 178 | save-selected-atoms "testsave.xyz"
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| 179 | save-selected-atoms-as-exttypes "test.exttypes"
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| 180 | save-selected-molecules "testsave.xyz"
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| 181 | save-temperature "test.ekin"
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| 182 | scale-box "0.5 1. 0.9"
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| 183 | select-atom-by-element "1"
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| 184 | select-atom-by-element "4"
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| 185 | select-atom-by-id "0"
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| 186 | select-atom-by-order "1"
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| 187 | select-atoms-inside-cuboid "10 10 10"
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| 188 | select-atoms-inside-cuboid "2 2 2"
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| 189 | select-atoms-inside-sphere "0.2"
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| 190 | select-atoms-inside-sphere "10"
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| 191 | select-atoms-inside-sphere "7."
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| 192 | select-molecule-by-id "0"
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| 193 | select-molecule-by-id "1"
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| 194 | select-molecule-by-id "4"
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| 195 | select-molecule-by-order "-1"
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| 196 | select-molecule-by-order "1"
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| 197 | select-molecule-by-order "-2"
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| 198 | select-molecule-by-order "2"
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| 199 | select-molecules-by-formula "C2H5(OH)"
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| 200 | select-molecules-by-formula "C6H6"
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| 201 | select-molecules-by-formula "H2O"
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| 202 | select-molecules-by-name "water"
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| 203 | select-shape-by-name "sphere2"
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| 204 | server-address "127.0.0.1"
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| 205 | server-port "1026"
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| 206 | session-type "cli"
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| 207 | set-boundary-conditions "Wrap, Wrap, Wrap"
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| 208 | set-max-iterations "10"
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| 209 | set-parser-parameters "basis = 4-31G"
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| 210 | set-parser-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"
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| 211 | set-parser-parameters "maxiter = 499"
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| 212 | set-parser-parameters "theory=CLKS"
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| 213 | set-parser-parameters "wfn=scf"
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| 214 | set-parser-parameters "ref=uhf"
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| 215 | set-output "tremolo"
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| 216 | set-random-number-distribution "uniform_int"
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| 217 | set-random-number-engine "lagged_fibonacci607"
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| 218 | set-threshold "1e-6"
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| 219 | set-tremolo-atomdata "ATOMDATA type id x=3"
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| 220 | set-world-time "10"
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| 221 | shape-name "sphere1"
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| 222 | shape-op "AND"
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| 223 | shape-type "sphere"
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| 224 | skiplines "1"
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| 225 | skiplines "2"
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| 226 | start-step "0"
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| 227 | steps "5"
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| 228 | store-grids "0"
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| 229 | store-saturated-fragment "BondFragment"
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| 230 | store-session "test.sh"
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| 231 | stretch-bond "1.5"
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| 232 | stretch "1. 1. 1."
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| 233 | stretch-shapes "1. 2. 3."
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| 234 | take-best-of "5"
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| 235 | tesselation-radius "5."
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| 236 | time-step-zero "0"
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| 237 | training-file "training.dat"
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| 238 | translate-atoms "1. 0. 0."
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| 239 | translate-shapes "1. 2. 3."
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| 240 | translation "0. 0. 0."
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| 241 | unselect-atom-by-element "1"
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| 242 | unselect-atom-by-element "4"
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| 243 | unselect-atom-by-id "0"
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| 244 | unselect-atom-by-order "1"
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| 245 | unselect-atoms-inside-cuboid "10 10 10"
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| 246 | unselect-atoms-inside-cuboid "2 2 2"
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| 247 | unselect-atoms-inside-sphere "10"
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| 248 | unselect-atoms-inside-sphere "7."
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| 249 | unselect-molecule-by-id "0"
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| 250 | unselect-molecule-by-id "4"
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| 251 | unselect-molecule-by-order "-1"
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| 252 | unselect-molecule-by-order "1"
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| 253 | unselect-molecule-by-order "-2"
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| 254 | unselect-molecule-by-order "2"
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| 255 | unselect-molecules-by-formula "C2H5(OH)"
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| 256 | unselect-molecules-by-formula "C3H8"
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| 257 | unselect-molecules-by-formula "C6H6"
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| 258 | unselect-molecules-by-formula "H2O"
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| 259 | unselect-molecules-by-name "water"
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| 260 | unselect-shape-by-name "cube42"
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| 261 | UseImplicitCharges "1"
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| 262 | verbose "3"
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| 263 | verlet-integration "forces.dat"
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