source: tests/Tesselations/Convex/2-methylcyclohexanone/pre/2-methylcyclohexanone.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: 707 bytes
Line 
120
2NCI NSC 524 2-Metilcicloesanone (ITALIAN)
3C 2.1538 -0.9828 -0.0592
4C 0.7532 -0.6233 0.4408
5C 0.4585 0.8269 0.1271
6C -0.2867 -1.4963 -0.2695
7O 1.3238 1.5584 -0.2904
8C -0.9481 1.3372 0.3495
9C -1.6911 -1.0384 0.1276
10C -1.9262 0.3931 -0.3574
11H 2.8899 -0.3488 0.4350
12H 2.3635 -2.0280 0.1680
13H 2.2058 -0.8277 -1.1369
14H 0.6964 -0.7839 1.5174
15H -0.1649 -1.4016 -1.3485
16H -0.1477 -2.5373 0.0223
17H -1.1657 1.3573 1.4173
18H -1.0433 2.3407 -0.0654
19H -2.4294 -1.7002 -0.3251
20H -1.7907 -1.0743 1.2124
21H -2.9493 0.6912 -0.1280
22H -1.7656 0.4430 -1.4344
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