Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_StructOpt_integration_tests
        Automaking_mpqc_open
        AutomationFragmentation_failures
        Candidate_v1.5.4
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        ChemicalSpaceEvaluator
        Combining_Subpackages
        Debian_Package_split
        Debian_package_split_molecuildergui_only
        Disabling_MemDebug
        Docu_Python_wait
        EmpiricalPotential_contain_HomologyGraph
        EmpiricalPotential_contain_HomologyGraph_documentation
        Enable_parallel_make_install
        Enhance_userguide
        Enhanced_StructuralOptimization
        Enhanced_StructuralOptimization_continued
        Example_ManyWaysToTranslateAtom
        Exclude_Hydrogens_annealWithBondGraph
        FitPartialCharges_GlobalError
        Fix_ChargeSampling_PBC
        Fix_ChronosMutex
        Fix_FitPartialCharges
        Fix_FitPotential_needs_atomicnumbers
        Fix_ForceAnnealing
        Fix_IndependentFragmentGrids
        Fix_ParseParticles
        Fix_ParseParticles_split_forward_backward_Actions
        Fix_StatusMsg
        Fix_StepWorldTime_single_argument
        Fix_Verbose_Codepatterns
        ForceAnnealing_goodresults
        ForceAnnealing_oldresults
        ForceAnnealing_tocheck
        ForceAnnealing_with_BondGraph
        ForceAnnealing_with_BondGraph_continued
        ForceAnnealing_with_BondGraph_continued_betteresults
        ForceAnnealing_with_BondGraph_contraction-expansion
        GeometryObjects
        Gui_displays_atomic_force_velocity
        IndependentFragmentGrids_IndividualZeroInstances
        IndependentFragmentGrids_IntegrationTest
        IndependentFragmentGrids_Sole_NN_Calculation
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        JobMarket_unresolvable_hostname_fix
        ODR_violation_mpqc_open
        PartialCharges_OrthogonalSummation
        PythonUI_with_named_parameters
        QtGui_reactivate_TimeChanged_changes
        Recreated_GuiChecks
        RotateToPrincipalAxisSystem_UndoRedo
        StoppableMakroAction
        Subpackage_CodePatterns
        Subpackage_JobMarket
        Subpackage_LinearAlgebra
        Subpackage_levmar
        Subpackage_mpqc_open
        Subpackage_vmg
        ThirdParty_MPQC_rebuilt_buildsystem
        TrajectoryDependenant_MaxOrder
        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        Ubuntu_1604_changes
        stable
      
      
        
          | Last change
 on this file since eaef9b was             33ee99, checked in by Frederik Heber <heber@…>, 11 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 | 
      
      
| Rev | Line |  | 
|---|
| [36eb4e] | 1 | 20 | 
|---|
|  | 2 | NCI NSC 74126 2, 2-Dimethylbutane | 
|---|
|  | 3 | C    0.4214    0.0000    0.0039 | 
|---|
|  | 4 | C   -0.8142    0.0005    0.9062 | 
|---|
|  | 5 | C    0.4079    1.2487   -0.8801 | 
|---|
|  | 6 | C    1.6840    0.0005    0.8681 | 
|---|
|  | 7 | C    0.4079   -1.2498   -0.8786 | 
|---|
|  | 8 | C   -2.0768    0.0000    0.0421 | 
|---|
|  | 9 | H   -0.8046   -0.8891    1.5360 | 
|---|
|  | 10 | H   -0.8046    0.8909    1.5349 | 
|---|
|  | 11 | H    1.2882    1.2483   -1.5229 | 
|---|
|  | 12 | H   -0.4916    1.2484   -1.4957 | 
|---|
|  | 13 | H    0.4175    2.1391   -0.2514 | 
|---|
|  | 14 | H    1.6936    0.8909    1.4968 | 
|---|
|  | 15 | H    1.6936   -0.8891    1.4978 | 
|---|
|  | 16 | H    2.5642    0.0001    0.2252 | 
|---|
|  | 17 | H   -0.4916   -1.2501   -1.4943 | 
|---|
|  | 18 | H    1.2882   -1.2501   -1.5214 | 
|---|
|  | 19 | H    0.4175   -2.1394   -0.2488 | 
|---|
|  | 20 | H   -2.0864   -0.8903   -0.5867 | 
|---|
|  | 21 | H   -2.9571    0.0004    0.6849 | 
|---|
|  | 22 | H   -2.0864    0.8896   -0.5877 | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.