source: tests/regression/Potential/FitPotential/pre/angle_common.pdb@ 16c6f7

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 16c6f7 was 16c6f7, checked in by Frederik Heber <heber@…>, 8 years ago

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

  • TESTS: added way how to create .dat files for all fitting regression tests.
  • TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
  • TESTFIX: needed to slightly modify fitted potential values and charges.
  • Property mode set to 100644
File size: 6.0 KB
Line 
1REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
2ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
3ATOM 2 H01 0non 01 10.609 10.000 9.657 0.00 0.00 H 0
4ATOM 3 H02 0non 01 9.391 10.000 9.657 0.00 0.00 H 0
5CONECT 1 2 3
6CONECT 2 1
7CONECT 3 1
8END
9REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
10ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
11ATOM 2 H01 0non 01 10.640 10.000 9.684 0.00 0.00 H 0
12ATOM 3 H02 0non 01 9.360 10.000 9.684 0.00 0.00 H 0
13CONECT 1 2 3
14CONECT 2 1
15CONECT 3 1
16END
17REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
18ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
19ATOM 2 H01 0non 01 10.670 10.000 9.713 0.00 0.00 H 0
20ATOM 3 H02 0non 01 9.330 10.000 9.713 0.00 0.00 H 0
21CONECT 1 2 3
22CONECT 2 1
23CONECT 3 1
24END
25REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
26ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
27ATOM 2 H01 0non 01 10.699 10.000 9.743 0.00 0.00 H 0
28ATOM 3 H02 0non 01 9.301 10.000 9.743 0.00 0.00 H 0
29CONECT 1 2 3
30CONECT 2 1
31CONECT 3 1
32END
33REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
34ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
35ATOM 2 H01 0non 01 10.726 10.000 9.774 0.00 0.00 H 0
36ATOM 3 H02 0non 01 9.274 10.000 9.774 0.00 0.00 H 0
37CONECT 1 2 3
38CONECT 2 1
39CONECT 3 1
40END
41REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
42ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
43ATOM 2 H01 0non 01 10.752 10.000 9.806 0.00 0.00 H 0
44ATOM 3 H02 0non 01 9.248 10.000 9.806 0.00 0.00 H 0
45CONECT 1 2 3
46CONECT 2 1
47CONECT 3 1
48END
49REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
50ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
51ATOM 2 H01 0non 01 10.776 10.000 9.839 0.00 0.00 H 0
52ATOM 3 H02 0non 01 9.224 10.000 9.839 0.00 0.00 H 0
53CONECT 1 2 3
54CONECT 2 1
55CONECT 3 1
56END
57REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
58ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
59ATOM 2 H01 0non 01 10.799 10.000 9.874 0.00 0.00 H 0
60ATOM 3 H02 0non 01 9.201 10.000 9.874 0.00 0.00 H 0
61CONECT 1 2 3
62CONECT 2 1
63CONECT 3 1
64END
65REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
66ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
67ATOM 2 H01 0non 01 10.821 10.000 9.909 0.00 0.00 H 0
68ATOM 3 H02 0non 01 9.179 10.000 9.909 0.00 0.00 H 0
69CONECT 1 2 3
70CONECT 2 1
71CONECT 3 1
72END
73REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
74ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
75ATOM 2 H01 0non 01 10.841 10.000 9.945 0.00 0.00 H 0
76ATOM 3 H02 0non 01 9.159 10.000 9.945 0.00 0.00 H 0
77CONECT 1 2 3
78CONECT 2 1
79CONECT 3 1
80END
81REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
82ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
83ATOM 2 H01 0non 01 10.859 10.000 9.983 0.00 0.00 H 0
84ATOM 3 H02 0non 01 9.141 10.000 9.983 0.00 0.00 H 0
85CONECT 1 2 3
86CONECT 2 1
87CONECT 3 1
88END
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