source: tests/regression/Fragmentation/AnalyseFragmentationResults/post/alkane-3.data@ e5ebaf

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
Last change on this file since e5ebaf was e5ebaf, checked in by Frederik Heber <heber@…>, 11 years ago

Forces obtained from fragmentation summation are now set.
  • Property mode set to 100644
File size: 1.3 KB
Line 
1# ATOMDATA Id type x=3 u=3 F=3
2# Box 20 0 0 0 20 0 0 0 20
31 C 5.89 6.513 5.89 0 0 0 -0.00161434 -0.00490854 -1.10408e-13
42 C 7.139 5.63 5.89 0 0 0 -0.00299896 0.00787442 -1.511e-13
53 H 5.89 7.142 5 0 0 0 -0.00213528 -0.000289904 0.00251064
64 H 5.89 7.142 6.78 0 0 0 -0.00213528 -0.000289904 -0.00251064
75 H 7.139 5 5 0 0 0 0.000254991 -0.000726836 0.00279816
86 H 7.139 5 6.78 0 0 0 0.000254991 -0.000726836 -0.00279816
97 C 8.388 6.513 5.89 0 0 0 -0.000234367 -0.0118817 -1.6438e-13
108 C 9.638 5.63 5.89 0 0 0 0.000234232 0.0115391 -1.55545e-13
119 H 8.388 7.142 5 0 0 0 -5.97387e-05 0.000821868 0.00242643
1210 H 8.388 7.142 6.78 0 0 0 -5.97387e-05 0.000821868 -0.00242643
1311 H 9.638 5 5 0 0 0 5.95858e-05 -0.000650729 0.00254668
1412 H 9.638 5 6.78 0 0 0 5.95858e-05 -0.000650729 -0.00254668
1513 C 10.887 6.513 5.89 0 0 0 0.00299486 -0.00822198 -1.35631e-13
1614 C 12.136 5.63 5.89 0 0 0 0.0016146 0.00459057 -1.39543e-13
1715 H 10.887 7.142 5 0 0 0 -0.00025431 0.000898036 0.00267787
1816 H 10.887 7.142 6.78 0 0 0 -0.00025431 0.000898036 -0.00267787
1917 H 12.136 5 5 0 0 0 0.00213567 0.000462277 0.00263267
2018 H 12.136 5 6.78 0 0 0 0.00213567 0.000462277 -0.00263267
2119 H 5 5.884 5.89 0 0 0 -0.000456201 0.00402573 -1.54302e-15
2220 H 13.026 6.259 5.89 0 0 0 0.00045834 -0.00404705 -6.30882e-16
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