source: tests/Tesselations/NonConvex/proline/pre/proline.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: 615 bytes
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117
2NCI NSC 46703 2-Pyrrolidinecarboxylic acid, (S)-
3C 1.3674 0.1032 0.0298
4O 1.4766 0.8656 0.9607
5O 2.4457 -0.5467 -0.4355
6C 0.0194 -0.1227 -0.6050
7C -0.7011 -1.2899 0.0949
8N -0.8273 1.0773 -0.4301
9C -2.0129 -0.6836 0.6439
10C -2.2114 0.5722 -0.2416
11H 3.3100 -0.4048 -0.0256
12H 0.1409 -0.3437 -1.6655
13H -0.9209 -2.0824 -0.6205
14H -0.0914 -1.6754 0.9121
15H -0.8161 1.5708 -1.3101
16H -2.8421 -1.3797 0.5174
17H -1.8997 -0.4032 1.6911
18H -2.8243 1.3125 0.2726
19H -2.6559 0.3014 -1.1993
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