source: tests/regression/Selection/Molecules/PopMoleculeSelection/post/water_id2_4.xyz@ da7ef9

Action_Thermostats Add_AtomRandomPerturbation Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_StatusMsg Fix_StepWorldTime_single_argument 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 QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since da7ef9 was d72064, checked in by Frederik Heber <heber@…>, 9 years ago

TESTS: Trimmed down PopMoleculesSelection regression test.

  • this should speed up testing with debug enabled.
  • Property mode set to 100644
File size: 192 bytes
Line 
16
2 Created by molecuilder on Tue Feb 9 01:04:11 2016, time step 0
3O 0 0 6.21857
4H 0.758602 0 6.72285
5H 0.758602 0 5.71429
6O 0 2.85714 0.504284
7H 0.758602 2.85714 1.00857
8H 0.758602 2.85714 0
Note: See TracBrowser for help on using the repository browser.