source: tests/regression/Bond/SetDegree/post/test_multiple_degree1.pdb@ 2d1280

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 2d1280 was 2d1280, checked in by Frederik Heber <heber@…>, 8 years ago

Added BondSetDegreeAction for manipulating bond degrees.
  • Property mode set to 100644
File size: 2.6 KB
Line 
1REMARK created by molecuilder on Sat Oct 1 19:58:03 2016, time step 0
2ATOM 1 C01 0tes 01 5.000 5.000 5.000 0.00 0.00 C 0
3ATOM 2 C02 0tes 01 5.000 5.000 6.400 0.00 0.00 C 0
4ATOM 3 C03 0tes 01 10.000 5.000 5.000 0.00 0.00 C 0
5ATOM 4 C04 0tes 01 10.000 5.000 6.400 0.00 0.00 C 0
6ATOM 5 H01 0tes 01 5.000 6.125 4.602 0.00 0.00 H 0
7ATOM 6 H02 0tes 01 4.026 4.438 4.602 0.00 0.00 H 0
8ATOM 7 H03 0tes 01 5.974 4.438 4.602 0.00 0.00 H 0
9ATOM 8 H04 0tes 01 5.000 6.125 6.798 0.00 0.00 H 0
10ATOM 9 H05 0tes 01 5.974 4.438 6.798 0.00 0.00 H 0
11ATOM 10 H06 0tes 01 4.026 4.438 6.798 0.00 0.00 H 0
12ATOM 11 H07 0tes 01 10.000 6.125 4.602 0.00 0.00 H 0
13ATOM 12 H08 0tes 01 9.026 4.438 4.602 0.00 0.00 H 0
14ATOM 13 H09 0tes 01 10.974 4.438 4.602 0.00 0.00 H 0
15ATOM 14 H10 0tes 01 10.000 6.125 6.798 0.00 0.00 H 0
16ATOM 15 H11 0tes 01 10.974 4.438 6.798 0.00 0.00 H 0
17ATOM 16 H12 0tes 01 9.026 4.438 6.798 0.00 0.00 H 0
18CONECT 1 2 5 6 7
19CONECT 2 1 8 9 10
20CONECT 3 4 11 12 13
21CONECT 4 3 14 15 16
22CONECT 5 1
23CONECT 6 1
24CONECT 7 1
25CONECT 8 2
26CONECT 9 2
27CONECT 10 2
28CONECT 11 3
29CONECT 12 3
30CONECT 13 3
31CONECT 14 4
32CONECT 15 4
33CONECT 16 4
34END
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