Context Navigation

length_common.pdb@ 16c6f7

Visit:

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
1	REMARK created by molecuilder on Fri Oct 21 00:49:47 2016, time step 0
2	ATOM 1 O01 0non 01 5.099 5.000 5.308 0.00 0.00 O 0
3	ATOM 2 H01 0non 01 5.655 5.000 4.884 0.00 0.00 H 0
4	ATOM 3 H02 0non 01 4.345 5.000 4.734 0.00 0.00 H 0
5	CONECT 1 2 3
6	CONECT 2 1
7	CONECT 3 1
8	END
9	REMARK created by molecuilder on Fri Oct 21 00:49:48 2016, time step 0
10	ATOM 1 O01 0non 01 5.079 5.000 5.323 0.00 0.00 O 0
11	ATOM 2 H01 0non 01 5.675 5.000 4.869 0.00 0.00 H 0
12	ATOM 3 H02 0non 01 4.325 5.000 4.749 0.00 0.00 H 0
13	CONECT 1 2 3
14	CONECT 2 1
15	CONECT 3 1
16	END
17	REMARK created by molecuilder on Fri Oct 21 00:49:48 2016, time step 0
18	ATOM 1 O01 0non 01 5.059 5.000 5.338 0.00 0.00 O 0
19	ATOM 2 H01 0non 01 5.695 5.000 4.854 0.00 0.00 H 0
20	ATOM 3 H02 0non 01 4.305 5.000 4.764 0.00 0.00 H 0
21	CONECT 1 2 3
22	CONECT 2 1
23	CONECT 3 1
24	END
25	REMARK created by molecuilder on Fri Oct 21 00:49:48 2016, time step 0
26	ATOM 1 O01 0non 01 5.039 5.000 5.353 0.00 0.00 O 0
27	ATOM 2 H01 0non 01 5.715 5.000 4.839 0.00 0.00 H 0
28	ATOM 3 H02 0non 01 4.285 5.000 4.779 0.00 0.00 H 0
29	CONECT 1 2 3
30	CONECT 2 1
31	CONECT 3 1
32	END
33	REMARK created by molecuilder on Fri Oct 21 00:49:48 2016, time step 0
34	ATOM 1 O01 0non 01 5.019 5.000 5.369 0.00 0.00 O 0
35	ATOM 2 H01 0non 01 5.735 5.000 4.823 0.00 0.00 H 0
36	ATOM 3 H02 0non 01 4.265 5.000 4.795 0.00 0.00 H 0
37	CONECT 1 2 3
38	CONECT 2 1
39	CONECT 3 1
40	END
41	REMARK created by molecuilder on Fri Oct 21 00:49:48 2016, time step 0
42	ATOM 1 O01 0non 01 4.999 5.000 5.384 0.00 0.00 O 0
43	ATOM 2 H01 0non 01 5.755 5.000 4.808 0.00 0.00 H 0
44	ATOM 3 H02 0non 01 4.245 5.000 4.810 0.00 0.00 H 0
45	CONECT 1 2 3
46	CONECT 2 1
47	CONECT 3 1
48	END
49	REMARK created by molecuilder on Fri Oct 21 00:49:48 2016, time step 0
50	ATOM 1 O01 0non 01 4.979 5.000 5.399 0.00 0.00 O 0
51	ATOM 2 H01 0non 01 5.775 5.000 4.793 0.00 0.00 H 0
52	ATOM 3 H02 0non 01 4.225 5.000 4.825 0.00 0.00 H 0
53	CONECT 1 2 3
54	CONECT 2 1
55	CONECT 3 1
56	END
57	REMARK created by molecuilder on Fri Oct 21 00:49:49 2016, time step 0
58	ATOM 1 O01 0non 01 4.959 5.000 5.414 0.00 0.00 O 0
59	ATOM 2 H01 0non 01 5.795 5.000 4.778 0.00 0.00 H 0
60	ATOM 3 H02 0non 01 4.205 5.000 4.840 0.00 0.00 H 0
61	CONECT 1 2 3
62	CONECT 2 1
63	CONECT 3 1
64	END
65	REMARK created by molecuilder on Fri Oct 21 00:49:49 2016, time step 0
66	ATOM 1 O01 0non 01 4.939 5.000 5.429 0.00 0.00 O 0
67	ATOM 2 H01 0non 01 5.815 5.000 4.763 0.00 0.00 H 0
68	ATOM 3 H02 0non 01 4.185 5.000 4.855 0.00 0.00 H 0
69	CONECT 1 2 3
70	CONECT 2 1
71	CONECT 3 1
72	END
73	REMARK created by molecuilder on Fri Oct 21 00:49:49 2016, time step 0
74	ATOM 1 O01 0non 01 4.919 5.000 5.444 0.00 0.00 O 0
75	ATOM 2 H01 0non 01 5.835 5.000 4.748 0.00 0.00 H 0
76	ATOM 3 H02 0non 01 4.165 5.000 4.870 0.00 0.00 H 0
77	CONECT 1 2 3
78	CONECT 2 1
79	CONECT 3 1
80	END
81	REMARK created by molecuilder on Fri Oct 21 00:49:49 2016, time step 0
82	ATOM 1 O01 0non 01 4.900 5.000 5.459 0.00 0.00 O 0
83	ATOM 2 H01 0non 01 5.854 5.000 4.733 0.00 0.00 H 0
84	ATOM 3 H02 0non 01 4.146 5.000 4.885 0.00 0.00 H 0
85	CONECT 1 2 3
86	CONECT 2 1
87	CONECT 3 1
88	END

Note: See TracBrowser for help on using the repository browser.

Context Navigation

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

Download in other formats: