source: tests/regression/Molecules/BondFile/post/test.pdb@ 0cbad2

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing 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_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 0cbad2 was 0cbad2, checked in by Frederik Heber <heber@…>, 14 years ago

Moved molecule::CreateAdjacencyListFromDbondFile() over to BondGraph and made more flexible.
  • Property mode set to 100644
File size: 1.2 KB
Line 
1REMARK created by molecuilder on Mon Feb 28 19:31:54 2011, time step 0
2ATOM 1 H01 0tes 01 9.782 2.646 2.646 0.00 0.00 H 0
3ATOM 2 H02 0tes 01 9.782 2.646 4.426 0.00 0.00 H 0
4ATOM 3 H03 0tes 01 10.672 3.905 3.536 0.00 0.00 H 0
5ATOM 4 H04 0tes 01 8.533 4.788 2.646 0.00 0.00 H 0
6ATOM 5 H05 0tes 01 8.533 4.788 4.426 0.00 0.00 H 0
7ATOM 6 H06 0tes 01 6.394 3.905 3.536 0.00 0.00 H 0
8ATOM 7 H07 0tes 01 7.284 2.646 2.646 0.00 0.00 H 0
9ATOM 8 H08 0tes 01 7.284 2.646 4.426 0.00 0.00 H 0
10ATOM 9 C01 0tes 01 9.782 3.275 3.536 0.00 0.00 C 0
11ATOM 10 C02 0tes 01 8.533 4.159 3.536 0.00 0.00 C 0
12ATOM 11 C03 0tes 01 7.284 3.275 3.536 0.00 0.00 C 0
13CONECT 1 9
14CONECT 2 9
15CONECT 3 9
16CONECT 4 10
17CONECT 5 10
18CONECT 6 11
19CONECT 7 11
20CONECT 8 11
21CONECT 9 10 1 2 3
22CONECT 10 9 11 4 5
23CONECT 11 10 6 7 8
24END
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