source: tests/Tesselations/NonConvex/neohexane/pre/neohexane.xyz@ 3f6aac

Action_Thermostats Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 3f6aac was 33ee99, checked in by Frederik Heber <heber@…>, 10 years ago

TESTS: Extended Tesselations tests to convex case.

  • moved all present tests to NonConvex folder, added same set but including amylose in Convex folder.
  • Property mode set to 100644
File size: 699 bytes
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2NCI NSC 74126 2, 2-Dimethylbutane
3C 0.4214 0.0000 0.0039
4C -0.8142 0.0005 0.9062
5C 0.4079 1.2487 -0.8801
6C 1.6840 0.0005 0.8681
7C 0.4079 -1.2498 -0.8786
8C -2.0768 0.0000 0.0421
9H -0.8046 -0.8891 1.5360
10H -0.8046 0.8909 1.5349
11H 1.2882 1.2483 -1.5229
12H -0.4916 1.2484 -1.4957
13H 0.4175 2.1391 -0.2514
14H 1.6936 0.8909 1.4968
15H 1.6936 -0.8891 1.4978
16H 2.5642 0.0001 0.2252
17H -0.4916 -1.2501 -1.4943
18H 1.2882 -1.2501 -1.5214
19H 0.4175 -2.1394 -0.2488
20H -2.0864 -0.8903 -0.5867
21H -2.9571 0.0004 0.6849
22H -2.0864 0.8896 -0.5877
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