source: tests/Tesselations/Convex/tartaric_acid/pre/tartaric_acid.xyz@ 775f3f

Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 775f3f 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: 558 bytes
Line 
116
2NCI NSC 148314 Uvic acid
3C 0.4795 0.2278 -0.5961
4C -0.4795 0.2278 0.5961
5C 1.9014 0.2278 -0.0969
6O 0.2532 -0.9390 -1.3895
7C -1.9014 0.2278 0.0969
8O -0.2532 -0.9390 1.3894
9O 2.6448 -0.6784 -0.3905
10O 2.3422 1.2345 0.6738
11O -2.6447 -0.6784 0.3905
12O -2.3422 1.2345 -0.6738
13H 0.3069 1.1178 -1.2012
14H -0.3069 1.1177 1.2013
15H 0.4163 -1.7017 -0.8178
16H -0.4162 -1.7017 0.8178
17H 3.2546 1.2345 0.9941
18H -3.2546 1.2345 -0.9940
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