Changeset a8ae6d for tests/regression/Analysis/DipoleAngularCorrelation/pre
- Timestamp:
- Feb 22, 2012, 11:29:04 AM (13 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
- Children:
- a19b4f
- Parents:
- 153985
- git-author:
- Frederik Heber <heber@…> (01/09/12 17:49:21)
- git-committer:
- Frederik Heber <heber@…> (02/22/12 11:29:04)
- Location:
- tests/regression/Analysis/DipoleAngularCorrelation/pre
- Files:
-
- 4 edited
-
watermulti_X.pdb (modified) (1 diff)
-
watermulti_X.xyz (modified) (1 diff)
-
watermulti_Y.pdb (modified) (1 diff)
-
watermulti_Y.xyz (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb
r153985 ra8ae6d 1 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 02 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 03 ATOM 2 H01 0wat 01 0.759 0.000 0.504 0.00 0.00 H 04 ATOM 3 H02 0wat 01 0.759 0.000 -0.5040.00 0.00 H 05 CONECT 1 2 3 6 CONECT 2 1 7 CONECT 3 1 8 END 9 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 110 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 011 ATOM 2 H01 0wat 01 0.759 0.088 0.496 0.00 0.00 H 012 ATOM 3 H02 0wat 01 0.759 -0.088 -0.4960.00 0.00 H 013 CONECT 1 2 3 14 CONECT 2 1 15 CONECT 3 1 16 END 17 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 218 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 019 ATOM 2 H01 0wat 01 0.759 0.173 0.473 0.00 0.00 H 020 ATOM 3 H02 0wat 01 0.759 -0.173 -0.4730.00 0.00 H 021 CONECT 1 2 3 22 CONECT 2 1 23 CONECT 3 1 24 END 25 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 326 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 027 ATOM 2 H01 0wat 01 0.759 0.253 0.436 0.00 0.00 H 028 ATOM 3 H02 0wat 01 0.759 -0.253 -0.4360.00 0.00 H 029 CONECT 1 2 3 30 CONECT 2 1 31 CONECT 3 1 32 END 33 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 434 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 035 ATOM 2 H01 0wat 01 0.759 0.325 0.385 0.00 0.00 H 036 ATOM 3 H02 0wat 01 0.759 -0.325 -0.385 0.00 0.00 H 037 CONECT 1 2 3 38 CONECT 2 1 39 CONECT 3 1 40 END 41 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 542 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 043 ATOM 2 H01 0wat 01 0.759 0.387 0.323 0.00 0.00 H 044 ATOM 3 H02 0wat 01 0.759 -0.387 -0.3230.00 0.00 H 045 CONECT 1 2 3 46 CONECT 2 1 47 CONECT 3 1 48 END 49 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 650 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 051 ATOM 2 H01 0wat 01 0.759 0.437 0.251 0.00 0.00 H 052 ATOM 3 H02 0wat 01 0.759 -0.437 -0.2510.00 0.00 H 053 CONECT 1 2 3 54 CONECT 2 1 55 CONECT 3 1 56 END 57 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 758 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 059 ATOM 2 H01 0wat 01 0.759 0.474 0.171 0.00 0.00 H 060 ATOM 3 H02 0wat 01 0.759 -0.474 -0.1710.00 0.00 H 061 CONECT 1 2 3 62 CONECT 2 1 63 CONECT 3 1 64 END 65 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 866 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 067 ATOM 2 H01 0wat 01 0.759 0.496 0.086 0.00 0.00 H 068 ATOM 3 H02 0wat 01 0.759 -0.496 -0.0860.00 0.00 H 069 CONECT 1 2 3 70 CONECT 2 1 71 CONECT 3 1 72 END 73 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 974 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 075 ATOM 2 H01 0wat 01 0.759 0.503 -0.0010.00 0.00 H 076 ATOM 3 H02 0wat 01 0.759 -0.503 0.001 0.00 0.00 H 077 CONECT 1 2 3 78 CONECT 2 1 79 CONECT 3 1 80 END 81 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 1082 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 083 ATOM 2 H01 0wat 01 0.759 0.495 -0.0880.00 0.00 H 084 ATOM 3 H02 0wat 01 0.759 -0.495 0.088 0.00 0.00 H 085 CONECT 1 2 3 86 CONECT 2 1 87 CONECT 3 1 88 END 89 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 1190 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 091 ATOM 2 H01 0wat 01 0.759 0.472 -0.1730.00 0.00 H 092 ATOM 3 H02 0wat 01 0.759 -0.472 0.173 0.00 0.00 H 093 CONECT 1 2 3 94 CONECT 2 1 95 CONECT 3 1 96 END 97 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 1298 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 099 ATOM 2 H01 0wat 01 0.759 0.435 -0.2520.00 0.00 H 0100 ATOM 3 H02 0wat 01 0.759 -0.435 0.252 0.00 0.00 H 0101 CONECT 1 2 3 102 CONECT 2 1 103 CONECT 3 1 104 END 105 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 13106 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0107 ATOM 2 H01 0wat 01 0.759 0.385 -0.3240.00 0.00 H 0108 ATOM 3 H02 0wat 01 0.759 -0.385 0.324 0.00 0.00 H 0109 CONECT 1 2 3 110 CONECT 2 1 111 CONECT 3 1 112 END 113 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 14114 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0115 ATOM 2 H01 0wat 01 0.759 0.323 -0.3860.00 0.00 H 0116 ATOM 3 H02 0wat 01 0.759 -0.323 0.386 0.00 0.00 H 0117 CONECT 1 2 3 118 CONECT 2 1 119 CONECT 3 1 120 END 121 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 15122 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0123 ATOM 2 H01 0wat 01 0.759 0.251 -0.4360.00 0.00 H 0124 ATOM 3 H02 0wat 01 0.759 -0.251 0.436 0.00 0.00 H 0125 CONECT 1 2 3 126 CONECT 2 1 127 CONECT 3 1 128 END 129 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 16130 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0131 ATOM 2 H01 0wat 01 0.759 0.171 -0.4730.00 0.00 H 0132 ATOM 3 H02 0wat 01 0.759 -0.171 0.473 0.00 0.00 H 0133 CONECT 1 2 3 134 CONECT 2 1 135 CONECT 3 1 136 END 137 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 17138 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0139 ATOM 2 H01 0wat 01 0.759 0.086 -0.4960.00 0.00 H 0140 ATOM 3 H02 0wat 01 0.759 -0.086 0.496 0.00 0.00 H 0141 CONECT 1 2 3 142 CONECT 2 1 143 CONECT 3 1 144 END 145 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 18146 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0147 ATOM 2 H01 0wat 01 0.759 -0.001 -0.5030.00 0.00 H 0148 ATOM 3 H02 0wat 01 0.759 0.001 0.503 0.00 0.00 H 0149 CONECT 1 2 3 150 CONECT 2 1 151 CONECT 3 1 152 END 153 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 19154 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0155 ATOM 2 H01 0wat 01 0.759 -0.088 -0.495 0.00 0.00 H 0156 ATOM 3 H02 0wat 01 0.759 0.088 0.495 0.00 0.00 H 0157 CONECT 1 2 3 158 CONECT 2 1 159 CONECT 3 1 160 END 161 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 20162 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0163 ATOM 2 H01 0wat 01 0.759 -0.173 -0.4720.00 0.00 H 0164 ATOM 3 H02 0wat 01 0.759 0.173 0.472 0.00 0.00 H 0165 CONECT 1 2 3 166 CONECT 2 1 167 CONECT 3 1 168 END 169 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 21170 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0171 ATOM 2 H01 0wat 01 0.759 -0.252 -0.435 0.00 0.00 H 0172 ATOM 3 H02 0wat 01 0.759 0.252 0.435 0.00 0.00 H 0173 CONECT 1 2 3 174 CONECT 2 1 175 CONECT 3 1 176 END 177 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 22178 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0179 ATOM 2 H01 0wat 01 0.759 -0.324 -0.385 0.00 0.00 H 0180 ATOM 3 H02 0wat 01 0.759 0.324 0.385 0.00 0.00 H 0181 CONECT 1 2 3 182 CONECT 2 1 183 CONECT 3 1 184 END 185 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 23186 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0187 ATOM 2 H01 0wat 01 0.759 -0.386 -0.3230.00 0.00 H 0188 ATOM 3 H02 0wat 01 0.759 0.386 0.323 0.00 0.00 H 0189 CONECT 1 2 3 190 CONECT 2 1 191 CONECT 3 1 192 END 193 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 24194 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0195 ATOM 2 H01 0wat 01 0.759 -0.436 -0.2510.00 0.00 H 0196 ATOM 3 H02 0wat 01 0.759 0.436 0.251 0.00 0.00 H 0197 CONECT 1 2 3 198 CONECT 2 1 199 CONECT 3 1 200 END 201 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 25202 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0203 ATOM 2 H01 0wat 01 0.759 -0.473 -0.1710.00 0.00 H 0204 ATOM 3 H02 0wat 01 0.759 0.473 0.171 0.00 0.00 H 0205 CONECT 1 2 3 206 CONECT 2 1 207 CONECT 3 1 208 END 209 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 26210 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0211 ATOM 2 H01 0wat 01 0.759 -0.496 -0.0860.00 0.00 H 0212 ATOM 3 H02 0wat 01 0.759 0.496 0.086 0.00 0.00 H 0213 CONECT 1 2 3 214 CONECT 2 1 215 CONECT 3 1 216 END 217 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 27218 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0219 ATOM 2 H01 0wat 01 0.759 -0.503 0.001 0.00 0.00 H 0220 ATOM 3 H02 0wat 01 0.759 0.503 -0.0010.00 0.00 H 0221 CONECT 1 2 3 222 CONECT 2 1 223 CONECT 3 1 224 END 225 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 28226 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0227 ATOM 2 H01 0wat 01 0.759 -0.495 0.088 0.00 0.00 H 0228 ATOM 3 H02 0wat 01 0.759 0.495 -0.0880.00 0.00 H 0229 CONECT 1 2 3 230 CONECT 2 1 231 CONECT 3 1 232 END 233 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 29234 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0235 ATOM 2 H01 0wat 01 0.759 -0.472 0.173 0.00 0.00 H 0236 ATOM 3 H02 0wat 01 0.759 0.472 -0.1730.00 0.00 H 0237 CONECT 1 2 3 238 CONECT 2 1 239 CONECT 3 1 240 END 241 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 30242 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0243 ATOM 2 H01 0wat 01 0.759 -0.435 0.252 0.00 0.00 H 0244 ATOM 3 H02 0wat 01 0.759 0.435 -0.2520.00 0.00 H 0245 CONECT 1 2 3 246 CONECT 2 1 247 CONECT 3 1 248 END 249 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 31250 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0251 ATOM 2 H01 0wat 01 0.759 -0.385 0.324 0.00 0.00 H 0252 ATOM 3 H02 0wat 01 0.759 0.385 -0.3240.00 0.00 H 0253 CONECT 1 2 3 254 CONECT 2 1 255 CONECT 3 1 256 END 257 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 32258 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0259 ATOM 2 H01 0wat 01 0.759 -0.323 0.386 0.00 0.00 H 0260 ATOM 3 H02 0wat 01 0.759 0.323 -0.3860.00 0.00 H 0261 CONECT 1 2 3 262 CONECT 2 1 263 CONECT 3 1 264 END 265 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 33266 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0267 ATOM 2 H01 0wat 01 0.759 -0.251 0.436 0.00 0.00 H 0268 ATOM 3 H02 0wat 01 0.759 0.251 -0.4360.00 0.00 H 0269 CONECT 1 2 3 270 CONECT 2 1 271 CONECT 3 1 272 END 273 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 34274 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0275 ATOM 2 H01 0wat 01 0.759 -0.171 0.473 0.00 0.00 H 0276 ATOM 3 H02 0wat 01 0.759 0.171 -0.4730.00 0.00 H 0277 CONECT 1 2 3 278 CONECT 2 1 279 CONECT 3 1 280 END 281 REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 35282 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0283 ATOM 2 H01 0wat 01 0.759 -0.086 0.496 0.00 0.00 H 0284 ATOM 3 H02 0wat 01 0.759 0.086 -0.4960.00 0.00 H 0285 CONECT 1 2 3 286 CONECT 2 1 287 CONECT 3 1 288 END 1 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 0 2 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 3 ATOM 2 H01 0wat 01 5.759 5.000 5.504 0.00 0.00 H 0 4 ATOM 3 H02 0wat 01 5.759 5.000 4.496 0.00 0.00 H 0 5 CONECT 1 2 3 6 CONECT 2 1 7 CONECT 3 1 8 END 9 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 1 10 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 11 ATOM 2 H01 0wat 01 5.759 5.088 5.496 0.00 0.00 H 0 12 ATOM 3 H02 0wat 01 5.759 4.912 4.504 0.00 0.00 H 0 13 CONECT 1 2 3 14 CONECT 2 1 15 CONECT 3 1 16 END 17 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 2 18 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 19 ATOM 2 H01 0wat 01 5.759 5.173 5.473 0.00 0.00 H 0 20 ATOM 3 H02 0wat 01 5.759 4.827 4.527 0.00 0.00 H 0 21 CONECT 1 2 3 22 CONECT 2 1 23 CONECT 3 1 24 END 25 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 3 26 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 27 ATOM 2 H01 0wat 01 5.759 5.253 5.436 0.00 0.00 H 0 28 ATOM 3 H02 0wat 01 5.759 4.747 4.564 0.00 0.00 H 0 29 CONECT 1 2 3 30 CONECT 2 1 31 CONECT 3 1 32 END 33 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 4 34 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 35 ATOM 2 H01 0wat 01 5.759 5.325 5.385 0.00 0.00 H 0 36 ATOM 3 H02 0wat 01 5.759 4.675 4.615 0.00 0.00 H 0 37 CONECT 1 2 3 38 CONECT 2 1 39 CONECT 3 1 40 END 41 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 5 42 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 43 ATOM 2 H01 0wat 01 5.759 5.387 5.323 0.00 0.00 H 0 44 ATOM 3 H02 0wat 01 5.759 4.613 4.677 0.00 0.00 H 0 45 CONECT 1 2 3 46 CONECT 2 1 47 CONECT 3 1 48 END 49 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 6 50 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 51 ATOM 2 H01 0wat 01 5.759 5.437 5.251 0.00 0.00 H 0 52 ATOM 3 H02 0wat 01 5.759 4.563 4.749 0.00 0.00 H 0 53 CONECT 1 2 3 54 CONECT 2 1 55 CONECT 3 1 56 END 57 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 7 58 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 59 ATOM 2 H01 0wat 01 5.759 5.474 5.171 0.00 0.00 H 0 60 ATOM 3 H02 0wat 01 5.759 4.526 4.829 0.00 0.00 H 0 61 CONECT 1 2 3 62 CONECT 2 1 63 CONECT 3 1 64 END 65 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 8 66 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 67 ATOM 2 H01 0wat 01 5.759 5.496 5.086 0.00 0.00 H 0 68 ATOM 3 H02 0wat 01 5.759 4.504 4.914 0.00 0.00 H 0 69 CONECT 1 2 3 70 CONECT 2 1 71 CONECT 3 1 72 END 73 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 9 74 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 75 ATOM 2 H01 0wat 01 5.759 5.503 4.999 0.00 0.00 H 0 76 ATOM 3 H02 0wat 01 5.759 4.497 5.001 0.00 0.00 H 0 77 CONECT 1 2 3 78 CONECT 2 1 79 CONECT 3 1 80 END 81 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 10 82 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 83 ATOM 2 H01 0wat 01 5.759 5.495 4.912 0.00 0.00 H 0 84 ATOM 3 H02 0wat 01 5.759 4.505 5.088 0.00 0.00 H 0 85 CONECT 1 2 3 86 CONECT 2 1 87 CONECT 3 1 88 END 89 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 11 90 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 91 ATOM 2 H01 0wat 01 5.759 5.472 4.827 0.00 0.00 H 0 92 ATOM 3 H02 0wat 01 5.759 4.528 5.173 0.00 0.00 H 0 93 CONECT 1 2 3 94 CONECT 2 1 95 CONECT 3 1 96 END 97 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 12 98 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 99 ATOM 2 H01 0wat 01 5.759 5.435 4.748 0.00 0.00 H 0 100 ATOM 3 H02 0wat 01 5.759 4.565 5.252 0.00 0.00 H 0 101 CONECT 1 2 3 102 CONECT 2 1 103 CONECT 3 1 104 END 105 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 13 106 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 107 ATOM 2 H01 0wat 01 5.759 5.385 4.676 0.00 0.00 H 0 108 ATOM 3 H02 0wat 01 5.759 4.615 5.324 0.00 0.00 H 0 109 CONECT 1 2 3 110 CONECT 2 1 111 CONECT 3 1 112 END 113 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 14 114 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 115 ATOM 2 H01 0wat 01 5.759 5.323 4.614 0.00 0.00 H 0 116 ATOM 3 H02 0wat 01 5.759 4.677 5.386 0.00 0.00 H 0 117 CONECT 1 2 3 118 CONECT 2 1 119 CONECT 3 1 120 END 121 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 15 122 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 123 ATOM 2 H01 0wat 01 5.759 5.251 4.564 0.00 0.00 H 0 124 ATOM 3 H02 0wat 01 5.759 4.749 5.436 0.00 0.00 H 0 125 CONECT 1 2 3 126 CONECT 2 1 127 CONECT 3 1 128 END 129 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 16 130 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 131 ATOM 2 H01 0wat 01 5.759 5.171 4.527 0.00 0.00 H 0 132 ATOM 3 H02 0wat 01 5.759 4.829 5.473 0.00 0.00 H 0 133 CONECT 1 2 3 134 CONECT 2 1 135 CONECT 3 1 136 END 137 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 17 138 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 139 ATOM 2 H01 0wat 01 5.759 5.086 4.504 0.00 0.00 H 0 140 ATOM 3 H02 0wat 01 5.759 4.914 5.496 0.00 0.00 H 0 141 CONECT 1 2 3 142 CONECT 2 1 143 CONECT 3 1 144 END 145 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 18 146 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 147 ATOM 2 H01 0wat 01 5.759 4.999 4.497 0.00 0.00 H 0 148 ATOM 3 H02 0wat 01 5.759 5.001 5.503 0.00 0.00 H 0 149 CONECT 1 2 3 150 CONECT 2 1 151 CONECT 3 1 152 END 153 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 19 154 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 155 ATOM 2 H01 0wat 01 5.759 4.912 4.505 0.00 0.00 H 0 156 ATOM 3 H02 0wat 01 5.759 5.088 5.495 0.00 0.00 H 0 157 CONECT 1 2 3 158 CONECT 2 1 159 CONECT 3 1 160 END 161 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 20 162 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 163 ATOM 2 H01 0wat 01 5.759 4.827 4.528 0.00 0.00 H 0 164 ATOM 3 H02 0wat 01 5.759 5.173 5.472 0.00 0.00 H 0 165 CONECT 1 2 3 166 CONECT 2 1 167 CONECT 3 1 168 END 169 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 21 170 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 171 ATOM 2 H01 0wat 01 5.759 4.748 4.565 0.00 0.00 H 0 172 ATOM 3 H02 0wat 01 5.759 5.252 5.435 0.00 0.00 H 0 173 CONECT 1 2 3 174 CONECT 2 1 175 CONECT 3 1 176 END 177 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 22 178 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 179 ATOM 2 H01 0wat 01 5.759 4.676 4.615 0.00 0.00 H 0 180 ATOM 3 H02 0wat 01 5.759 5.324 5.385 0.00 0.00 H 0 181 CONECT 1 2 3 182 CONECT 2 1 183 CONECT 3 1 184 END 185 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 23 186 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 187 ATOM 2 H01 0wat 01 5.759 4.614 4.677 0.00 0.00 H 0 188 ATOM 3 H02 0wat 01 5.759 5.386 5.323 0.00 0.00 H 0 189 CONECT 1 2 3 190 CONECT 2 1 191 CONECT 3 1 192 END 193 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 24 194 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 195 ATOM 2 H01 0wat 01 5.759 4.564 4.749 0.00 0.00 H 0 196 ATOM 3 H02 0wat 01 5.759 5.436 5.251 0.00 0.00 H 0 197 CONECT 1 2 3 198 CONECT 2 1 199 CONECT 3 1 200 END 201 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 25 202 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 203 ATOM 2 H01 0wat 01 5.759 4.527 4.829 0.00 0.00 H 0 204 ATOM 3 H02 0wat 01 5.759 5.473 5.171 0.00 0.00 H 0 205 CONECT 1 2 3 206 CONECT 2 1 207 CONECT 3 1 208 END 209 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 26 210 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 211 ATOM 2 H01 0wat 01 5.759 4.504 4.914 0.00 0.00 H 0 212 ATOM 3 H02 0wat 01 5.759 5.496 5.086 0.00 0.00 H 0 213 CONECT 1 2 3 214 CONECT 2 1 215 CONECT 3 1 216 END 217 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 27 218 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 219 ATOM 2 H01 0wat 01 5.759 4.497 5.001 0.00 0.00 H 0 220 ATOM 3 H02 0wat 01 5.759 5.503 4.999 0.00 0.00 H 0 221 CONECT 1 2 3 222 CONECT 2 1 223 CONECT 3 1 224 END 225 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 28 226 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 227 ATOM 2 H01 0wat 01 5.759 4.505 5.088 0.00 0.00 H 0 228 ATOM 3 H02 0wat 01 5.759 5.495 4.912 0.00 0.00 H 0 229 CONECT 1 2 3 230 CONECT 2 1 231 CONECT 3 1 232 END 233 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 29 234 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 235 ATOM 2 H01 0wat 01 5.759 4.528 5.173 0.00 0.00 H 0 236 ATOM 3 H02 0wat 01 5.759 5.472 4.827 0.00 0.00 H 0 237 CONECT 1 2 3 238 CONECT 2 1 239 CONECT 3 1 240 END 241 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 30 242 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 243 ATOM 2 H01 0wat 01 5.759 4.565 5.252 0.00 0.00 H 0 244 ATOM 3 H02 0wat 01 5.759 5.435 4.748 0.00 0.00 H 0 245 CONECT 1 2 3 246 CONECT 2 1 247 CONECT 3 1 248 END 249 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 31 250 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 251 ATOM 2 H01 0wat 01 5.759 4.615 5.324 0.00 0.00 H 0 252 ATOM 3 H02 0wat 01 5.759 5.385 4.676 0.00 0.00 H 0 253 CONECT 1 2 3 254 CONECT 2 1 255 CONECT 3 1 256 END 257 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 32 258 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 259 ATOM 2 H01 0wat 01 5.759 4.677 5.386 0.00 0.00 H 0 260 ATOM 3 H02 0wat 01 5.759 5.323 4.614 0.00 0.00 H 0 261 CONECT 1 2 3 262 CONECT 2 1 263 CONECT 3 1 264 END 265 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 33 266 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 267 ATOM 2 H01 0wat 01 5.759 4.749 5.436 0.00 0.00 H 0 268 ATOM 3 H02 0wat 01 5.759 5.251 4.564 0.00 0.00 H 0 269 CONECT 1 2 3 270 CONECT 2 1 271 CONECT 3 1 272 END 273 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 34 274 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 275 ATOM 2 H01 0wat 01 5.759 4.829 5.473 0.00 0.00 H 0 276 ATOM 3 H02 0wat 01 5.759 5.171 4.527 0.00 0.00 H 0 277 CONECT 1 2 3 278 CONECT 2 1 279 CONECT 3 1 280 END 281 REMARK created by molecuilder on Mon Jan 9 18:20:21 2012, time step 35 282 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 283 ATOM 2 H01 0wat 01 5.759 4.914 5.496 0.00 0.00 H 0 284 ATOM 3 H02 0wat 01 5.759 5.086 4.504 0.00 0.00 H 0 285 CONECT 1 2 3 286 CONECT 2 1 287 CONECT 3 1 288 END -
tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz
r153985 ra8ae6d 1 1 3 2 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 03 O 0 0 04 H 0.759 0 0.5045 H 0.759 0 -0.5046 7 3 8 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 19 O 0 0 010 H 0.759 0.088 0.49611 H 0.759 -0.088 -0.49612 13 3 14 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 215 O 0 0 016 H 0.759 0.173 0.47317 H 0.759 -0.173 -0.47318 19 3 20 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 321 O 0 0 022 H 0.759 0.253 0.43623 H 0.759 -0.253 -0.43624 25 3 26 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 427 O 0 0 028 H 0.759 0.325 0.38529 H 0.759 -0.325 -0.38530 31 3 32 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 533 O 0 0 034 H 0.759 0.387 0.32335 H 0.759 -0.387 -0.32336 37 3 38 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 639 O 0 0 040 H 0.759 0.437 0.25141 H 0.759 -0.437 -0.25142 43 3 44 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 745 O 0 0 046 H 0.759 0.474 0.17147 H 0.759 -0.474 -0.17148 49 3 50 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 851 O 0 0 052 H 0.759 0.496 0.08653 H 0.759 -0.496 -0.08654 55 3 56 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 957 O 0 0 058 H 0.759 0.503 -0.00159 H 0.759 -0.503 0.00160 61 3 62 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 1063 O 0 0 064 H 0.759 0.495 -0.08865 H 0.759 -0.495 0.08866 67 3 68 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 1169 O 0 0 070 H 0.759 0.472 -0.17371 H 0.759 -0.472 0.17372 73 3 74 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 1275 O 0 0 076 H 0.759 0.435 -0.25277 H 0.759 -0.435 0.25278 79 3 80 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 1381 O 0 0 082 H 0.759 0.385 -0.32483 H 0.759 -0.385 0.32484 85 3 86 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 1487 O 0 0 088 H 0.759 0.323 -0.38689 H 0.759 -0.323 0.38690 91 3 92 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 1593 O 0 0 094 H 0.759 0.251 -0.43695 H 0.759 -0.251 0.43696 97 3 98 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 1699 O 0 0 0100 H 0.759 0.171 -0.473101 H 0.759 -0.171 0.473102 103 3 104 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 17105 O 0 0 0106 H 0.759 0.086 -0.496107 H 0.759 -0.086 0.496108 109 3 110 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 18111 O 0 0 0112 H 0.759 -0.001 -0.503113 H 0.759 0.001 0.503114 115 3 116 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 19117 O 0 0 0118 H 0.759 -0.088 -0.495119 H 0.759 0.088 0.495120 121 3 122 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 20123 O 0 0 0124 H 0.759 -0.173 -0.472125 H 0.759 0.173 0.472126 127 3 128 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 21129 O 0 0 0130 H 0.759 -0.252 -0.435131 H 0.759 0.252 0.435132 133 3 134 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 22135 O 0 0 0136 H 0.759 -0.324 -0.385137 H 0.759 0.324 0.385138 139 3 140 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 23141 O 0 0 0142 H 0.759 -0.386 -0.323143 H 0.759 0.386 0.323144 145 3 146 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 24147 O 0 0 0148 H 0.759 -0.436 -0.251149 H 0.759 0.436 0.251150 151 3 152 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 25153 O 0 0 0154 H 0.759 -0.473 -0.171155 H 0.759 0.473 0.171156 157 3 158 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 26159 O 0 0 0160 H 0.759 -0.496 -0.086161 H 0.759 0.496 0.086162 163 3 164 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 27165 O 0 0 0166 H 0.759 -0.503 0.001167 H 0.759 0.503 -0.001168 169 3 170 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 28171 O 0 0 0172 H 0.759 -0.495 0.088173 H 0.759 0.495 -0.088174 175 3 176 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 29177 O 0 0 0178 H 0.759 -0.472 0.173179 H 0.759 0.472 -0.173180 181 3 182 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 30183 O 0 0 0184 H 0.759 -0.435 0.252185 H 0.759 0.435 -0.252186 187 3 188 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 31189 O 0 0 0190 H 0.759 -0.385 0.324191 H 0.759 0.385 -0.324192 193 3 194 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 32195 O 0 0 0196 H 0.759 -0.323 0.386197 H 0.759 0.323 -0.386198 199 3 200 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 33201 O 0 0 0202 H 0.759 -0.251 0.436203 H 0.759 0.251 -0.436204 205 3 206 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 34207 O 0 0 0208 H 0.759 -0.171 0.473209 H 0.759 0.171 -0.473210 211 3 212 Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 35213 O 0 0 0214 H 0.759 -0.086 0.496215 H 0.759 0.086 -0.4962 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 0 3 O 5 5 5 4 H 5.759 5 5.504 5 H 5.759 5 4.496 6 7 3 8 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 1 9 O 5 5 5 10 H 5.759 5.088 5.496 11 H 5.759 4.912 4.504 12 13 3 14 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 2 15 O 5 5 5 16 H 5.759 5.173 5.473 17 H 5.759 4.827 4.527 18 19 3 20 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 3 21 O 5 5 5 22 H 5.759 5.253 5.436 23 H 5.759 4.747 4.564 24 25 3 26 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 4 27 O 5 5 5 28 H 5.759 5.325 5.385 29 H 5.759 4.675 4.615 30 31 3 32 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 5 33 O 5 5 5 34 H 5.759 5.387 5.323 35 H 5.759 4.613 4.677 36 37 3 38 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 6 39 O 5 5 5 40 H 5.759 5.437 5.251 41 H 5.759 4.563 4.749 42 43 3 44 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 7 45 O 5 5 5 46 H 5.759 5.474 5.171 47 H 5.759 4.526 4.829 48 49 3 50 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 8 51 O 5 5 5 52 H 5.759 5.496 5.086 53 H 5.759 4.504 4.914 54 55 3 56 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 9 57 O 5 5 5 58 H 5.759 5.503 4.999 59 H 5.759 4.497 5.001 60 61 3 62 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 10 63 O 5 5 5 64 H 5.759 5.495 4.912 65 H 5.759 4.505 5.088 66 67 3 68 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 11 69 O 5 5 5 70 H 5.759 5.472 4.827 71 H 5.759 4.528 5.173 72 73 3 74 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 12 75 O 5 5 5 76 H 5.759 5.435 4.748 77 H 5.759 4.565 5.252 78 79 3 80 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 13 81 O 5 5 5 82 H 5.759 5.385 4.676 83 H 5.759 4.615 5.324 84 85 3 86 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 14 87 O 5 5 5 88 H 5.759 5.323 4.614 89 H 5.759 4.677 5.386 90 91 3 92 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 15 93 O 5 5 5 94 H 5.759 5.251 4.564 95 H 5.759 4.749 5.436 96 97 3 98 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 16 99 O 5 5 5 100 H 5.759 5.171 4.527 101 H 5.759 4.829 5.473 102 103 3 104 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 17 105 O 5 5 5 106 H 5.759 5.086 4.504 107 H 5.759 4.914 5.496 108 109 3 110 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 18 111 O 5 5 5 112 H 5.759 4.999 4.497 113 H 5.759 5.001 5.503 114 115 3 116 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 19 117 O 5 5 5 118 H 5.759 4.912 4.505 119 H 5.759 5.088 5.495 120 121 3 122 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 20 123 O 5 5 5 124 H 5.759 4.827 4.528 125 H 5.759 5.173 5.472 126 127 3 128 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 21 129 O 5 5 5 130 H 5.759 4.748 4.565 131 H 5.759 5.252 5.435 132 133 3 134 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 22 135 O 5 5 5 136 H 5.759 4.676 4.615 137 H 5.759 5.324 5.385 138 139 3 140 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 23 141 O 5 5 5 142 H 5.759 4.614 4.677 143 H 5.759 5.386 5.323 144 145 3 146 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 24 147 O 5 5 5 148 H 5.759 4.564 4.749 149 H 5.759 5.436 5.251 150 151 3 152 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 25 153 O 5 5 5 154 H 5.759 4.527 4.829 155 H 5.759 5.473 5.171 156 157 3 158 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 26 159 O 5 5 5 160 H 5.759 4.504 4.914 161 H 5.759 5.496 5.086 162 163 3 164 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 27 165 O 5 5 5 166 H 5.759 4.497 5.001 167 H 5.759 5.503 4.999 168 169 3 170 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 28 171 O 5 5 5 172 H 5.759 4.505 5.088 173 H 5.759 5.495 4.912 174 175 3 176 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 29 177 O 5 5 5 178 H 5.759 4.528 5.173 179 H 5.759 5.472 4.827 180 181 3 182 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 30 183 O 5 5 5 184 H 5.759 4.565 5.252 185 H 5.759 5.435 4.748 186 187 3 188 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 31 189 O 5 5 5 190 H 5.759 4.615 5.324 191 H 5.759 5.385 4.676 192 193 3 194 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 32 195 O 5 5 5 196 H 5.759 4.677 5.386 197 H 5.759 5.323 4.614 198 199 3 200 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 33 201 O 5 5 5 202 H 5.759 4.749 5.436 203 H 5.759 5.251 4.564 204 205 3 206 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 34 207 O 5 5 5 208 H 5.759 4.829 5.473 209 H 5.759 5.171 4.527 210 211 3 212 Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 35 213 O 5 5 5 214 H 5.759 4.914 5.496 215 H 5.759 5.086 4.504 -
tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb
r153985 ra8ae6d 1 REMARK created by molecuilder on Sat Feb 12 16:48:42 20112 ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 03 ATOM 2 H01 0wat 01 0.759 0.000 0.504 0.00 0.00 H 04 ATOM 3 H02 0wat 01 0.759 0.000 -0.5040.00 0.00 H 05 CONECT 1 2 3 6 CONECT 2 1 7 CONECT 3 1 8 END 9 REMARK created by molecuilder on Wed Feb 16 09:12:37 2011, time step 110 ATOM 1 O01 0wat 01 0.005 0.000 -0.0290.00 0.00 O 011 ATOM 2 H01 0wat 01 0.546 0.000 0.704 0.00 0.00 H 012 ATOM 3 H02 0wat 01 0.890 0.000 -0.2430.00 0.00 H 013 CONECT 1 2 3 14 CONECT 2 1 15 CONECT 3 1 16 END 17 REMARK created by molecuilder on Wed Feb 16 09:12:38 2011, time step 218 ATOM 1 O01 0wat 01 0.011 0.000 -0.0420.00 0.00 O 019 ATOM 2 H01 0wat 01 0.417 0.000 0.773 0.00 0.00 H 020 ATOM 3 H02 0wat 01 0.920 0.000 -0.0990.00 0.00 H 021 CONECT 1 2 3 22 CONECT 2 1 23 CONECT 3 1 24 END 25 REMARK created by molecuilder on Wed Feb 16 09:12:38 2011, time step 326 ATOM 1 O01 0wat 01 0.019 0.000 -0.0540.00 0.00 O 027 ATOM 2 H01 0wat 01 0.278 0.000 0.819 0.00 0.00 H 028 ATOM 3 H02 0wat 01 0.925 0.000 0.048 0.00 0.00 H 029 CONECT 1 2 3 30 CONECT 2 1 31 CONECT 3 1 32 END 33 REMARK created by molecuilder on Wed Feb 16 09:12:38 2011, time step 434 ATOM 1 O01 0wat 01 0.029 0.000 -0.0640.00 0.00 O 035 ATOM 2 H01 0wat 01 0.133 0.000 0.840 0.00 0.00 H 036 ATOM 3 H02 0wat 01 0.904 0.000 0.193 0.00 0.00 H 037 CONECT 1 2 3 38 CONECT 2 1 39 CONECT 3 1 40 END 41 REMARK created by molecuilder on Wed Feb 16 09:12:39 2011, time step 542 ATOM 1 O01 0wat 01 0.041 0.000 -0.0730.00 0.00 O 043 ATOM 2 H01 0wat 01 -0.013 0.000 0.836 0.00 0.00 H 044 ATOM 3 H02 0wat 01 0.858 0.000 0.333 0.00 0.00 H 045 CONECT 1 2 3 46 CONECT 2 1 47 CONECT 3 1 48 END 49 REMARK created by molecuilder on Wed Feb 16 09:12:39 2011, time step 650 ATOM 1 O01 0wat 01 0.054 0.000 -0.0790.00 0.00 O 051 ATOM 2 H01 0wat 01 -0.157 0.000 0.807 0.00 0.00 H 052 ATOM 3 H02 0wat 01 0.789 0.000 0.462 0.00 0.00 H 053 CONECT 1 2 3 54 CONECT 2 1 55 CONECT 3 1 56 END 57 REMARK created by molecuilder on Wed Feb 16 09:12:40 2011, time step 758 ATOM 1 O01 0wat 01 0.068 0.000 -0.0830.00 0.00 O 059 ATOM 2 H01 0wat 01 -0.293 0.000 0.753 0.00 0.00 H 060 ATOM 3 H02 0wat 01 0.698 0.000 0.578 0.00 0.00 H 061 CONECT 1 2 3 62 CONECT 2 1 63 CONECT 3 1 64 END 65 REMARK created by molecuilder on Wed Feb 16 09:12:40 2011, time step 866 ATOM 1 O01 0wat 01 0.083 0.000 -0.0840.00 0.00 O 067 ATOM 2 H01 0wat 01 -0.418 0.000 0.676 0.00 0.00 H 068 ATOM 3 H02 0wat 01 0.588 0.000 0.676 0.00 0.00 H 069 CONECT 1 2 3 70 CONECT 2 1 71 CONECT 3 1 72 END 73 REMARK created by molecuilder on Wed Feb 16 09:12:41 2011, time step 974 ATOM 1 O01 0wat 01 0.098 0.000 -0.0830.00 0.00 O 075 ATOM 2 H01 0wat 01 -0.528 0.000 0.579 0.00 0.00 H 076 ATOM 3 H02 0wat 01 0.463 0.000 0.753 0.00 0.00 H 077 CONECT 1 2 3 78 CONECT 2 1 79 CONECT 3 1 80 END 81 REMARK created by molecuilder on Wed Feb 16 09:12:41 2011, time step 1082 ATOM 1 O01 0wat 01 0.112 0.000 -0.0790.00 0.00 O 083 ATOM 2 H01 0wat 01 -0.619 0.000 0.464 0.00 0.00 H 084 ATOM 3 H02 0wat 01 0.327 0.000 0.807 0.00 0.00 H 085 CONECT 1 2 3 86 CONECT 2 1 87 CONECT 3 1 88 END 89 REMARK created by molecuilder on Wed Feb 16 09:12:41 2011, time step 1190 ATOM 1 O01 0wat 01 0.125 0.000 -0.0730.00 0.00 O 091 ATOM 2 H01 0wat 01 -0.689 0.000 0.335 0.00 0.00 H 092 ATOM 3 H02 0wat 01 0.183 0.000 0.837 0.00 0.00 H 093 CONECT 1 2 3 94 CONECT 2 1 95 CONECT 3 1 96 END 97 REMARK created by molecuilder on Wed Feb 16 09:12:42 2011, time step 1298 ATOM 1 O01 0wat 01 0.137 0.000 -0.065 0.00 0.00 O 099 ATOM 2 H01 0wat 01 -0.735 0.000 0.196 0.00 0.00 H 0100 ATOM 3 H02 0wat 01 0.036 0.000 0.842 0.00 0.00 H 0101 CONECT 1 2 3 102 CONECT 2 1 103 CONECT 3 1 104 END 105 REMARK created by molecuilder on Wed Feb 16 09:12:42 2011, time step 13106 ATOM 1 O01 0wat 01 0.148 0.000 -0.055 0.00 0.00 O 0107 ATOM 2 H01 0wat 01 -0.757 0.000 0.051 0.00 0.00 H 0108 ATOM 3 H02 0wat 01 -0.109 0.000 0.821 0.00 0.00 H 0109 CONECT 1 2 3 110 CONECT 2 1 111 CONECT 3 1 112 END 113 REMARK created by molecuilder on Wed Feb 16 09:12:43 2011, time step 14114 ATOM 1 O01 0wat 01 0.157 0.000 -0.0430.00 0.00 O 0115 ATOM 2 H01 0wat 01 -0.753 0.000 -0.0960.00 0.00 H 0116 ATOM 3 H02 0wat 01 -0.249 0.000 0.775 0.00 0.00 H 0117 CONECT 1 2 3 118 CONECT 2 1 119 CONECT 3 1 120 END 121 REMARK created by molecuilder on Wed Feb 16 09:12:43 2011, time step 15122 ATOM 1 O01 0wat 01 0.163 0.000 -0.030 0.00 0.00 O 0123 ATOM 2 H01 0wat 01 -0.724 0.000 -0.240 0.00 0.00 H 0124 ATOM 3 H02 0wat 01 -0.379 0.000 0.706 0.00 0.00 H 0125 CONECT 1 2 3 126 CONECT 2 1 127 CONECT 3 1 128 END 129 REMARK created by molecuilder on Wed Feb 16 09:12:43 2011, time step 16130 ATOM 1 O01 0wat 01 0.167 0.000 -0.0160.00 0.00 O 0131 ATOM 2 H01 0wat 01 -0.670 0.000 -0.3770.00 0.00 H 0132 ATOM 3 H02 0wat 01 -0.495 0.000 0.615 0.00 0.00 H 0133 CONECT 1 2 3 134 CONECT 2 1 135 CONECT 3 1 136 END 137 REMARK created by molecuilder on Wed Feb 16 09:12:44 2011, time step 17138 ATOM 1 O01 0wat 01 0.168 0.000 -0.0010.00 0.00 O 0139 ATOM 2 H01 0wat 01 -0.593 0.000 -0.5020.00 0.00 H 0140 ATOM 3 H02 0wat 01 -0.593 0.000 0.505 0.00 0.00 H 0141 CONECT 1 2 3 142 CONECT 2 1 143 CONECT 3 1 144 END 145 REMARK created by molecuilder on Wed Feb 16 09:12:44 2011, time step 18146 ATOM 1 O01 0wat 01 0.167 0.000 0.014 0.00 0.00 O 0147 ATOM 2 H01 0wat 01 -0.496 0.000 -0.6120.00 0.00 H 0148 ATOM 3 H02 0wat 01 -0.671 0.000 0.380 0.00 0.00 H 0149 CONECT 1 2 3 150 CONECT 2 1 151 CONECT 3 1 152 END 153 REMARK created by molecuilder on Wed Feb 16 09:12:45 2011, time step 19154 ATOM 1 O01 0wat 01 0.163 0.000 0.028 0.00 0.00 O 0155 ATOM 2 H01 0wat 01 -0.381 0.000 -0.7030.00 0.00 H 0156 ATOM 3 H02 0wat 01 -0.726 0.000 0.243 0.00 0.00 H 0157 CONECT 1 2 3 158 CONECT 2 1 159 CONECT 3 1 160 END 161 REMARK created by molecuilder on Wed Feb 16 09:12:45 2011, time step 20162 ATOM 1 O01 0wat 01 0.157 0.000 0.041 0.00 0.00 O 0163 ATOM 2 H01 0wat 01 -0.252 0.000 -0.7730.00 0.00 H 0164 ATOM 3 H02 0wat 01 -0.756 0.000 0.099 0.00 0.00 H 0165 CONECT 1 2 3 166 CONECT 2 1 167 CONECT 3 1 168 END 169 REMARK created by molecuilder on Wed Feb 16 09:12:45 2011, time step 21170 ATOM 1 O01 0wat 01 0.149 0.000 0.053 0.00 0.00 O 0171 ATOM 2 H01 0wat 01 -0.113 0.000 -0.8190.00 0.00 H 0172 ATOM 3 H02 0wat 01 -0.761 0.000 -0.0480.00 0.00 H 0173 CONECT 1 2 3 174 CONECT 2 1 175 CONECT 3 1 176 END 177 REMARK created by molecuilder on Wed Feb 16 09:12:46 2011, time step 22178 ATOM 1 O01 0wat 01 0.139 0.000 0.064 0.00 0.00 O 0179 ATOM 2 H01 0wat 01 0.032 0.000 -0.8410.00 0.00 H 0180 ATOM 3 H02 0wat 01 -0.740 0.000 -0.1940.00 0.00 H 0181 CONECT 1 2 3 182 CONECT 2 1 183 CONECT 3 1 184 END 185 REMARK created by molecuilder on Wed Feb 16 09:12:46 2011, time step 23186 ATOM 1 O01 0wat 01 0.127 0.000 0.073 0.00 0.00 O 0187 ATOM 2 H01 0wat 01 0.179 0.000 -0.8370.00 0.00 H 0188 ATOM 3 H02 0wat 01 -0.694 0.000 -0.3340.00 0.00 H 0189 CONECT 1 2 3 190 CONECT 2 1 191 CONECT 3 1 192 END 193 REMARK created by molecuilder on Wed Feb 16 09:12:47 2011, time step 24194 ATOM 1 O01 0wat 01 0.114 0.000 0.079 0.00 0.00 O 0195 ATOM 2 H01 0wat 01 0.323 0.000 -0.8080.00 0.00 H 0196 ATOM 3 H02 0wat 01 -0.624 0.000 -0.4640.00 0.00 H 0197 CONECT 1 2 3 198 CONECT 2 1 199 CONECT 3 1 200 END 201 REMARK created by molecuilder on Wed Feb 16 09:12:47 2011, time step 25202 ATOM 1 O01 0wat 01 0.100 0.000 0.083 0.00 0.00 O 0203 ATOM 2 H01 0wat 01 0.460 0.000 -0.7540.00 0.00 H 0204 ATOM 3 H02 0wat 01 -0.533 0.000 -0.580 0.00 0.00 H 0205 CONECT 1 2 3 206 CONECT 2 1 207 CONECT 3 1 208 END 209 REMARK created by molecuilder on Wed Feb 16 09:12:47 2011, time step 26210 ATOM 1 O01 0wat 01 0.085 0.000 0.084 0.00 0.00 O 0211 ATOM 2 H01 0wat 01 0.585 0.000 -0.6770.00 0.00 H 0212 ATOM 3 H02 0wat 01 -0.423 0.000 -0.6780.00 0.00 H 0213 CONECT 1 2 3 214 CONECT 2 1 215 CONECT 3 1 216 END 217 REMARK created by molecuilder on Wed Feb 16 09:12:48 2011, time step 27218 ATOM 1 O01 0wat 01 0.070 0.000 0.083 0.00 0.00 O 0219 ATOM 2 H01 0wat 01 0.695 0.000 -0.580 0.00 0.00 H 0220 ATOM 3 H02 0wat 01 -0.298 0.000 -0.7560.00 0.00 H 0221 CONECT 1 2 3 222 CONECT 2 1 223 CONECT 3 1 224 END 225 REMARK created by molecuilder on Wed Feb 16 09:12:48 2011, time step 28226 ATOM 1 O01 0wat 01 0.056 0.000 0.079 0.00 0.00 O 0227 ATOM 2 H01 0wat 01 0.786 0.000 -0.465 0.00 0.00 H 0228 ATOM 3 H02 0wat 01 -0.161 0.000 -0.8110.00 0.00 H 0229 CONECT 1 2 3 230 CONECT 2 1 231 CONECT 3 1 232 END 233 REMARK created by molecuilder on Wed Feb 16 09:12:49 2011, time step 29234 ATOM 1 O01 0wat 01 0.043 0.000 0.073 0.00 0.00 O 0235 ATOM 2 H01 0wat 01 0.856 0.000 -0.3360.00 0.00 H 0236 ATOM 3 H02 0wat 01 -0.017 0.000 -0.8410.00 0.00 H 0237 CONECT 1 2 3 238 CONECT 2 1 239 CONECT 3 1 240 END 241 REMARK created by molecuilder on Wed Feb 16 09:12:49 2011, time step 30242 ATOM 1 O01 0wat 01 0.031 0.000 0.065 0.00 0.00 O 0243 ATOM 2 H01 0wat 01 0.902 0.000 -0.1970.00 0.00 H 0244 ATOM 3 H02 0wat 01 0.130 0.000 -0.8460.00 0.00 H 0245 CONECT 1 2 3 246 CONECT 2 1 247 CONECT 3 1 248 END 249 REMARK created by molecuilder on Wed Feb 16 09:12:49 2011, time step 31250 ATOM 1 O01 0wat 01 0.020 0.000 0.055 0.00 0.00 O 0251 ATOM 2 H01 0wat 01 0.924 0.000 -0.0520.00 0.00 H 0252 ATOM 3 H02 0wat 01 0.276 0.000 -0.825 0.00 0.00 H 0253 CONECT 1 2 3 254 CONECT 2 1 255 CONECT 3 1 256 END 257 REMARK created by molecuilder on Wed Feb 16 09:12:50 2011, time step 32258 ATOM 1 O01 0wat 01 0.011 0.000 0.043 0.00 0.00 O 0259 ATOM 2 H01 0wat 01 0.920 0.000 0.094 0.00 0.00 H 0260 ATOM 3 H02 0wat 01 0.416 0.000 -0.7790.00 0.00 H 0261 CONECT 1 2 3 262 CONECT 2 1 263 CONECT 3 1 264 END 265 REMARK created by molecuilder on Wed Feb 16 09:12:50 2011, time step 33266 ATOM 1 O01 0wat 01 0.005 0.000 0.030 0.00 0.00 O 0267 ATOM 2 H01 0wat 01 0.891 0.000 0.238 0.00 0.00 H 0268 ATOM 3 H02 0wat 01 0.546 0.000 -0.710 0.00 0.00 H 0269 CONECT 1 2 3 270 CONECT 2 1 271 CONECT 3 1 272 END 273 REMARK created by molecuilder on Wed Feb 16 09:12:51 2011, time step 34274 ATOM 1 O01 0wat 01 0.001 0.000 0.016 0.00 0.00 O 0275 ATOM 2 H01 0wat 01 0.837 0.000 0.374 0.00 0.00 H 0276 ATOM 3 H02 0wat 01 0.662 0.000 -0.6190.00 0.00 H 0277 CONECT 1 2 3 278 CONECT 2 1 279 CONECT 3 1 280 END 281 REMARK created by molecuilder on Wed Feb 16 09:12:51 2011, time step 35282 ATOM 1 O01 0wat 01 -0.000 0.000 0.001 0.00 0.00 O 0283 ATOM 2 H01 0wat 01 0.761 0.000 0.499 0.00 0.00 H 0284 ATOM 3 H02 0wat 01 0.761 0.000 -0.5090.00 0.00 H 0285 CONECT 1 2 3 286 CONECT 2 1 287 CONECT 3 1 288 END 1 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 0 2 ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0 3 ATOM 2 H01 0wat 01 5.759 5.000 5.504 0.00 0.00 H 0 4 ATOM 3 H02 0wat 01 5.759 5.000 4.496 0.00 0.00 H 0 5 CONECT 1 2 3 6 CONECT 2 1 7 CONECT 3 1 8 END 9 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 1 10 ATOM 1 O01 0wat 01 5.005 5.000 4.971 0.00 0.00 O 0 11 ATOM 2 H01 0wat 01 5.546 5.000 5.704 0.00 0.00 H 0 12 ATOM 3 H02 0wat 01 5.890 5.000 4.757 0.00 0.00 H 0 13 CONECT 1 2 3 14 CONECT 2 1 15 CONECT 3 1 16 END 17 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 2 18 ATOM 1 O01 0wat 01 5.011 5.000 4.958 0.00 0.00 O 0 19 ATOM 2 H01 0wat 01 5.417 5.000 5.773 0.00 0.00 H 0 20 ATOM 3 H02 0wat 01 5.920 5.000 4.901 0.00 0.00 H 0 21 CONECT 1 2 3 22 CONECT 2 1 23 CONECT 3 1 24 END 25 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 3 26 ATOM 1 O01 0wat 01 5.019 5.000 4.946 0.00 0.00 O 0 27 ATOM 2 H01 0wat 01 5.278 5.000 5.819 0.00 0.00 H 0 28 ATOM 3 H02 0wat 01 5.925 5.000 5.048 0.00 0.00 H 0 29 CONECT 1 2 3 30 CONECT 2 1 31 CONECT 3 1 32 END 33 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 4 34 ATOM 1 O01 0wat 01 5.029 5.000 4.936 0.00 0.00 O 0 35 ATOM 2 H01 0wat 01 5.133 5.000 5.840 0.00 0.00 H 0 36 ATOM 3 H02 0wat 01 5.904 5.000 5.193 0.00 0.00 H 0 37 CONECT 1 2 3 38 CONECT 2 1 39 CONECT 3 1 40 END 41 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 5 42 ATOM 1 O01 0wat 01 5.041 5.000 4.927 0.00 0.00 O 0 43 ATOM 2 H01 0wat 01 4.987 5.000 5.836 0.00 0.00 H 0 44 ATOM 3 H02 0wat 01 5.858 5.000 5.333 0.00 0.00 H 0 45 CONECT 1 2 3 46 CONECT 2 1 47 CONECT 3 1 48 END 49 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 6 50 ATOM 1 O01 0wat 01 5.054 5.000 4.921 0.00 0.00 O 0 51 ATOM 2 H01 0wat 01 4.843 5.000 5.807 0.00 0.00 H 0 52 ATOM 3 H02 0wat 01 5.789 5.000 5.462 0.00 0.00 H 0 53 CONECT 1 2 3 54 CONECT 2 1 55 CONECT 3 1 56 END 57 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 7 58 ATOM 1 O01 0wat 01 5.068 5.000 4.917 0.00 0.00 O 0 59 ATOM 2 H01 0wat 01 4.707 5.000 5.753 0.00 0.00 H 0 60 ATOM 3 H02 0wat 01 5.698 5.000 5.578 0.00 0.00 H 0 61 CONECT 1 2 3 62 CONECT 2 1 63 CONECT 3 1 64 END 65 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 8 66 ATOM 1 O01 0wat 01 5.083 5.000 4.916 0.00 0.00 O 0 67 ATOM 2 H01 0wat 01 4.582 5.000 5.676 0.00 0.00 H 0 68 ATOM 3 H02 0wat 01 5.588 5.000 5.676 0.00 0.00 H 0 69 CONECT 1 2 3 70 CONECT 2 1 71 CONECT 3 1 72 END 73 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 9 74 ATOM 1 O01 0wat 01 5.098 5.000 4.917 0.00 0.00 O 0 75 ATOM 2 H01 0wat 01 4.472 5.000 5.579 0.00 0.00 H 0 76 ATOM 3 H02 0wat 01 5.463 5.000 5.753 0.00 0.00 H 0 77 CONECT 1 2 3 78 CONECT 2 1 79 CONECT 3 1 80 END 81 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 10 82 ATOM 1 O01 0wat 01 5.112 5.000 4.921 0.00 0.00 O 0 83 ATOM 2 H01 0wat 01 4.381 5.000 5.464 0.00 0.00 H 0 84 ATOM 3 H02 0wat 01 5.327 5.000 5.807 0.00 0.00 H 0 85 CONECT 1 2 3 86 CONECT 2 1 87 CONECT 3 1 88 END 89 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 11 90 ATOM 1 O01 0wat 01 5.125 5.000 4.927 0.00 0.00 O 0 91 ATOM 2 H01 0wat 01 4.311 5.000 5.335 0.00 0.00 H 0 92 ATOM 3 H02 0wat 01 5.183 5.000 5.837 0.00 0.00 H 0 93 CONECT 1 2 3 94 CONECT 2 1 95 CONECT 3 1 96 END 97 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 12 98 ATOM 1 O01 0wat 01 5.137 5.000 4.935 0.00 0.00 O 0 99 ATOM 2 H01 0wat 01 4.265 5.000 5.196 0.00 0.00 H 0 100 ATOM 3 H02 0wat 01 5.036 5.000 5.842 0.00 0.00 H 0 101 CONECT 1 2 3 102 CONECT 2 1 103 CONECT 3 1 104 END 105 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 13 106 ATOM 1 O01 0wat 01 5.148 5.000 4.945 0.00 0.00 O 0 107 ATOM 2 H01 0wat 01 4.243 5.000 5.051 0.00 0.00 H 0 108 ATOM 3 H02 0wat 01 4.891 5.000 5.821 0.00 0.00 H 0 109 CONECT 1 2 3 110 CONECT 2 1 111 CONECT 3 1 112 END 113 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 14 114 ATOM 1 O01 0wat 01 5.157 5.000 4.957 0.00 0.00 O 0 115 ATOM 2 H01 0wat 01 4.247 5.000 4.904 0.00 0.00 H 0 116 ATOM 3 H02 0wat 01 4.751 5.000 5.775 0.00 0.00 H 0 117 CONECT 1 2 3 118 CONECT 2 1 119 CONECT 3 1 120 END 121 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 15 122 ATOM 1 O01 0wat 01 5.163 5.000 4.970 0.00 0.00 O 0 123 ATOM 2 H01 0wat 01 4.276 5.000 4.760 0.00 0.00 H 0 124 ATOM 3 H02 0wat 01 4.621 5.000 5.706 0.00 0.00 H 0 125 CONECT 1 2 3 126 CONECT 2 1 127 CONECT 3 1 128 END 129 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 16 130 ATOM 1 O01 0wat 01 5.167 5.000 4.984 0.00 0.00 O 0 131 ATOM 2 H01 0wat 01 4.330 5.000 4.623 0.00 0.00 H 0 132 ATOM 3 H02 0wat 01 4.505 5.000 5.615 0.00 0.00 H 0 133 CONECT 1 2 3 134 CONECT 2 1 135 CONECT 3 1 136 END 137 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 17 138 ATOM 1 O01 0wat 01 5.168 5.000 4.999 0.00 0.00 O 0 139 ATOM 2 H01 0wat 01 4.407 5.000 4.498 0.00 0.00 H 0 140 ATOM 3 H02 0wat 01 4.407 5.000 5.505 0.00 0.00 H 0 141 CONECT 1 2 3 142 CONECT 2 1 143 CONECT 3 1 144 END 145 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 18 146 ATOM 1 O01 0wat 01 5.167 5.000 5.014 0.00 0.00 O 0 147 ATOM 2 H01 0wat 01 4.504 5.000 4.388 0.00 0.00 H 0 148 ATOM 3 H02 0wat 01 4.329 5.000 5.380 0.00 0.00 H 0 149 CONECT 1 2 3 150 CONECT 2 1 151 CONECT 3 1 152 END 153 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 19 154 ATOM 1 O01 0wat 01 5.163 5.000 5.028 0.00 0.00 O 0 155 ATOM 2 H01 0wat 01 4.619 5.000 4.297 0.00 0.00 H 0 156 ATOM 3 H02 0wat 01 4.274 5.000 5.243 0.00 0.00 H 0 157 CONECT 1 2 3 158 CONECT 2 1 159 CONECT 3 1 160 END 161 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 20 162 ATOM 1 O01 0wat 01 5.157 5.000 5.041 0.00 0.00 O 0 163 ATOM 2 H01 0wat 01 4.748 5.000 4.227 0.00 0.00 H 0 164 ATOM 3 H02 0wat 01 4.244 5.000 5.099 0.00 0.00 H 0 165 CONECT 1 2 3 166 CONECT 2 1 167 CONECT 3 1 168 END 169 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 21 170 ATOM 1 O01 0wat 01 5.149 5.000 5.053 0.00 0.00 O 0 171 ATOM 2 H01 0wat 01 4.887 5.000 4.181 0.00 0.00 H 0 172 ATOM 3 H02 0wat 01 4.239 5.000 4.952 0.00 0.00 H 0 173 CONECT 1 2 3 174 CONECT 2 1 175 CONECT 3 1 176 END 177 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 22 178 ATOM 1 O01 0wat 01 5.139 5.000 5.064 0.00 0.00 O 0 179 ATOM 2 H01 0wat 01 5.032 5.000 4.159 0.00 0.00 H 0 180 ATOM 3 H02 0wat 01 4.260 5.000 4.806 0.00 0.00 H 0 181 CONECT 1 2 3 182 CONECT 2 1 183 CONECT 3 1 184 END 185 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 23 186 ATOM 1 O01 0wat 01 5.127 5.000 5.073 0.00 0.00 O 0 187 ATOM 2 H01 0wat 01 5.179 5.000 4.163 0.00 0.00 H 0 188 ATOM 3 H02 0wat 01 4.306 5.000 4.666 0.00 0.00 H 0 189 CONECT 1 2 3 190 CONECT 2 1 191 CONECT 3 1 192 END 193 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 24 194 ATOM 1 O01 0wat 01 5.114 5.000 5.079 0.00 0.00 O 0 195 ATOM 2 H01 0wat 01 5.323 5.000 4.192 0.00 0.00 H 0 196 ATOM 3 H02 0wat 01 4.376 5.000 4.536 0.00 0.00 H 0 197 CONECT 1 2 3 198 CONECT 2 1 199 CONECT 3 1 200 END 201 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 25 202 ATOM 1 O01 0wat 01 5.100 5.000 5.083 0.00 0.00 O 0 203 ATOM 2 H01 0wat 01 5.460 5.000 4.246 0.00 0.00 H 0 204 ATOM 3 H02 0wat 01 4.467 5.000 4.420 0.00 0.00 H 0 205 CONECT 1 2 3 206 CONECT 2 1 207 CONECT 3 1 208 END 209 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 26 210 ATOM 1 O01 0wat 01 5.085 5.000 5.084 0.00 0.00 O 0 211 ATOM 2 H01 0wat 01 5.585 5.000 4.323 0.00 0.00 H 0 212 ATOM 3 H02 0wat 01 4.577 5.000 4.322 0.00 0.00 H 0 213 CONECT 1 2 3 214 CONECT 2 1 215 CONECT 3 1 216 END 217 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 27 218 ATOM 1 O01 0wat 01 5.070 5.000 5.083 0.00 0.00 O 0 219 ATOM 2 H01 0wat 01 5.695 5.000 4.420 0.00 0.00 H 0 220 ATOM 3 H02 0wat 01 4.702 5.000 4.244 0.00 0.00 H 0 221 CONECT 1 2 3 222 CONECT 2 1 223 CONECT 3 1 224 END 225 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 28 226 ATOM 1 O01 0wat 01 5.056 5.000 5.079 0.00 0.00 O 0 227 ATOM 2 H01 0wat 01 5.786 5.000 4.535 0.00 0.00 H 0 228 ATOM 3 H02 0wat 01 4.839 5.000 4.189 0.00 0.00 H 0 229 CONECT 1 2 3 230 CONECT 2 1 231 CONECT 3 1 232 END 233 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 29 234 ATOM 1 O01 0wat 01 5.043 5.000 5.073 0.00 0.00 O 0 235 ATOM 2 H01 0wat 01 5.856 5.000 4.664 0.00 0.00 H 0 236 ATOM 3 H02 0wat 01 4.983 5.000 4.159 0.00 0.00 H 0 237 CONECT 1 2 3 238 CONECT 2 1 239 CONECT 3 1 240 END 241 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 30 242 ATOM 1 O01 0wat 01 5.031 5.000 5.065 0.00 0.00 O 0 243 ATOM 2 H01 0wat 01 5.902 5.000 4.803 0.00 0.00 H 0 244 ATOM 3 H02 0wat 01 5.130 5.000 4.154 0.00 0.00 H 0 245 CONECT 1 2 3 246 CONECT 2 1 247 CONECT 3 1 248 END 249 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 31 250 ATOM 1 O01 0wat 01 5.020 5.000 5.055 0.00 0.00 O 0 251 ATOM 2 H01 0wat 01 5.924 5.000 4.948 0.00 0.00 H 0 252 ATOM 3 H02 0wat 01 5.276 5.000 4.175 0.00 0.00 H 0 253 CONECT 1 2 3 254 CONECT 2 1 255 CONECT 3 1 256 END 257 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 32 258 ATOM 1 O01 0wat 01 5.011 5.000 5.043 0.00 0.00 O 0 259 ATOM 2 H01 0wat 01 5.920 5.000 5.094 0.00 0.00 H 0 260 ATOM 3 H02 0wat 01 5.416 5.000 4.221 0.00 0.00 H 0 261 CONECT 1 2 3 262 CONECT 2 1 263 CONECT 3 1 264 END 265 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 33 266 ATOM 1 O01 0wat 01 5.005 5.000 5.030 0.00 0.00 O 0 267 ATOM 2 H01 0wat 01 5.891 5.000 5.238 0.00 0.00 H 0 268 ATOM 3 H02 0wat 01 5.546 5.000 4.290 0.00 0.00 H 0 269 CONECT 1 2 3 270 CONECT 2 1 271 CONECT 3 1 272 END 273 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 34 274 ATOM 1 O01 0wat 01 5.001 5.000 5.016 0.00 0.00 O 0 275 ATOM 2 H01 0wat 01 5.837 5.000 5.374 0.00 0.00 H 0 276 ATOM 3 H02 0wat 01 5.662 5.000 4.381 0.00 0.00 H 0 277 CONECT 1 2 3 278 CONECT 2 1 279 CONECT 3 1 280 END 281 REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 35 282 ATOM 1 O01 0wat 01 5.000 5.000 5.001 0.00 0.00 O 0 283 ATOM 2 H01 0wat 01 5.761 5.000 5.499 0.00 0.00 H 0 284 ATOM 3 H02 0wat 01 5.761 5.000 4.491 0.00 0.00 H 0 285 CONECT 1 2 3 286 CONECT 2 1 287 CONECT 3 1 288 END -
tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz
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O 5.005 5 4.971 10 H 5.546 5 5.704 11 H 5.89 5 4.757 12 13 3 14 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 2 15 O 5.011 5 4.958 16 H 5.417 5 5.773 17 H 5.92 5 4.901 18 19 3 20 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 3 21 O 5.019 5 4.946 22 H 5.278 5 5.819 23 H 5.925 5 5.048 24 25 3 26 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 4 27 O 5.029 5 4.936 28 H 5.133 5 5.84 29 H 5.904 5 5.193 30 31 3 32 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 5 33 O 5.041 5 4.927 34 H 4.987 5 5.836 35 H 5.858 5 5.333 36 37 3 38 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 6 39 O 5.054 5 4.921 40 H 4.843 5 5.807 41 H 5.789 5 5.462 42 43 3 44 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 7 45 O 5.068 5 4.917 46 H 4.707 5 5.753 47 H 5.698 5 5.578 48 49 3 50 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 8 51 O 5.083 5 4.916 52 H 4.582 5 5.676 53 H 5.588 5 5.676 54 55 3 56 Created by 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145 3 146 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 24 147 O 5.114 5 5.079 148 H 5.323 5 4.192 149 H 4.376 5 4.536 150 151 3 152 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 25 153 O 5.1 5 5.083 154 H 5.46 5 4.246 155 H 4.467 5 4.42 156 157 3 158 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 26 159 O 5.085 5 5.084 160 H 5.585 5 4.323 161 H 4.577 5 4.322 162 163 3 164 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 27 165 O 5.07 5 5.083 166 H 5.695 5 4.42 167 H 4.702 5 4.244 168 169 3 170 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 28 171 O 5.056 5 5.079 172 H 5.786 5 4.535 173 H 4.839 5 4.189 174 175 3 176 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 29 177 O 5.043 5 5.073 178 H 5.856 5 4.664 179 H 4.983 5 4.159 180 181 3 182 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 30 183 O 5.031 5 5.065 184 H 5.902 5 4.803 185 H 5.13 5 4.154 186 187 3 188 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 31 189 O 5.02 5 5.055 190 H 5.924 5 4.948 191 H 5.276 5 4.175 192 193 3 194 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 32 195 O 5.011 5 5.043 196 H 5.92 5 5.094 197 H 5.416 5 4.221 198 199 3 200 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 33 201 O 5.005 5 5.03 202 H 5.891 5 5.238 203 H 5.546 5 4.29 204 205 3 206 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 34 207 O 5.001 5 5.016 208 H 5.837 5 5.374 209 H 5.662 5 4.381 210 211 3 212 Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 35 213 O 5 5 5.001 214 H 5.761 5 5.499 215 H 5.761 5 4.491
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