source: tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb@ 6829d2

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 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_ChronosMutex 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_IntegrationTest 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 TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 6829d2 was 6ff62c, checked in by Frederik Heber <heber@…>, 12 years ago

Added DoValenceOnly has new option to FragmentationAutomationAction.

  • this carries over to MPQCData, MPQCJob, MPQCFragmentController, and VMGFragmentController, that need to pass on the option.
  • Changes to MPQCData have been caught by increasing serialization version.
  • TESTFIX: Redid files for regression test AnalyseFragmentResults.
  • Property mode set to 100644
File size: 3.2 KB
Line 
1REMARK created by molecuilder on Thu Apr 18 09:42:02 2013, time step 0
2ATOM 1 C01 0alk 01 5.890 6.513 5.890 0.00 0.00 C 0
3ATOM 2 C02 0alk 01 7.139 5.630 5.890 0.00 0.00 C 0
4ATOM 3 H01 0alk 01 5.890 7.142 5.000 0.00 0.00 H 0
5ATOM 4 H02 0alk 01 5.890 7.142 6.780 0.00 0.00 H 0
6ATOM 5 H03 0alk 01 7.139 5.000 5.000 0.00 0.00 H 0
7ATOM 6 H04 0alk 01 7.139 5.000 6.780 0.00 0.00 H 0
8ATOM 7 C03 0alk 01 8.388 6.513 5.890 0.00 0.00 C 0
9ATOM 8 C04 0alk 01 9.638 5.630 5.890 0.00 0.00 C 0
10ATOM 9 H05 0alk 01 8.388 7.142 5.000 0.00 0.00 H 0
11ATOM 10 H06 0alk 01 8.388 7.142 6.780 0.00 0.00 H 0
12ATOM 11 H07 0alk 01 9.638 5.000 5.000 0.00 0.00 H 0
13ATOM 12 H08 0alk 01 9.638 5.000 6.780 0.00 0.00 H 0
14ATOM 13 C05 0alk 01 10.887 6.513 5.890 0.00 0.00 C 0
15ATOM 14 C06 0alk 01 12.136 5.630 5.890 0.00 0.00 C 0
16ATOM 15 H09 0alk 01 10.887 7.142 5.000 0.00 0.00 H 0
17ATOM 16 H10 0alk 01 10.887 7.142 6.780 0.00 0.00 H 0
18ATOM 17 H11 0alk 01 12.136 5.000 5.000 0.00 0.00 H 0
19ATOM 18 H12 0alk 01 12.136 5.000 6.780 0.00 0.00 H 0
20ATOM 19 H13 0alk 01 5.000 5.884 5.890 0.00 0.00 H 0
21ATOM 20 H14 0alk 01 13.026 6.259 5.890 0.00 0.00 H 0
22CONECT 1 3 2 4 19
23CONECT 2 1 5 6 7
24CONECT 3 1
25CONECT 4 1
26CONECT 5 2
27CONECT 6 2
28CONECT 7 2 8 9 10
29CONECT 8 7 11 12 13
30CONECT 9 7
31CONECT 10 7
32CONECT 11 8
33CONECT 12 8
34CONECT 13 8 14 15 16
35CONECT 14 13 17 18 20
36CONECT 15 13
37CONECT 16 13
38CONECT 17 14
39CONECT 18 14
40CONECT 19 1
41CONECT 20 14
42END
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