source: tests/regression/Potential/FitPotential/pre/lj_common.pdb@ e47ac7

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 e47ac7 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: 2.5 KB
RevLine 
[16c6f7]1REMARK created by molecuilder on Fri Oct 21 00:58:25 2016, time step 0
2ATOM 1 Ar010arg 01 0.000 0.000 0.000 0.00 0.00 AR 0
3ATOM 2 Ar020arg 01 4.100 0.000 0.000 0.00 0.00 AR 0
4END
5REMARK created by molecuilder on Fri Oct 21 00:58:25 2016, time step 1
6ATOM 1 Ar010arg 01 0.000 0.000 0.000 0.00 0.00 AR 0
7ATOM 2 Ar020arg 01 4.430 0.000 0.000 0.00 0.00 AR 0
8END
9REMARK created by molecuilder on Fri Oct 21 00:58:25 2016, time step 2
10ATOM 1 Ar010arg 01 0.000 0.000 0.000 0.00 0.00 AR 0
11ATOM 2 Ar020arg 01 4.760 0.000 0.000 0.00 0.00 AR 0
12END
13REMARK created by molecuilder on Fri Oct 21 00:58:25 2016, time step 3
14ATOM 1 Ar010arg 01 0.000 0.000 0.000 0.00 0.00 AR 0
15ATOM 2 Ar020arg 01 5.090 0.000 0.000 0.00 0.00 AR 0
16END
17REMARK created by molecuilder on Fri Oct 21 00:58:25 2016, time step 4
18ATOM 1 Ar010arg 01 0.000 0.000 0.000 0.00 0.00 AR 0
19ATOM 2 Ar020arg 01 5.420 0.000 0.000 0.00 0.00 AR 0
20END
21REMARK created by molecuilder on Fri Oct 21 00:58:25 2016, time step 5
22ATOM 1 Ar010arg 01 0.000 0.000 0.000 0.00 0.00 AR 0
23ATOM 2 Ar020arg 01 5.750 0.000 0.000 0.00 0.00 AR 0
24END
25REMARK created by molecuilder on Fri Oct 21 00:58:25 2016, time step 6
26ATOM 1 Ar010arg 01 0.000 0.000 0.000 0.00 0.00 AR 0
27ATOM 2 Ar020arg 01 6.080 0.000 0.000 0.00 0.00 AR 0
28END
29REMARK created by molecuilder on Fri Oct 21 00:58:25 2016, time step 7
30ATOM 1 Ar010arg 01 0.000 0.000 0.000 0.00 0.00 AR 0
31ATOM 2 Ar020arg 01 6.410 0.000 0.000 0.00 0.00 AR 0
32END
33REMARK created by molecuilder on Fri Oct 21 00:58:25 2016, time step 8
34ATOM 1 Ar010arg 01 0.000 0.000 0.000 0.00 0.00 AR 0
35ATOM 2 Ar020arg 01 6.740 0.000 0.000 0.00 0.00 AR 0
36END
37REMARK created by molecuilder on Fri Oct 21 00:58:25 2016, time step 9
38ATOM 1 Ar010arg 01 0.000 0.000 0.000 0.00 0.00 AR 0
39ATOM 2 Ar020arg 01 7.070 0.000 0.000 0.00 0.00 AR 0
40END
41REMARK created by molecuilder on Fri Oct 21 00:58:25 2016, time step 10
42ATOM 1 Ar010arg 01 0.000 0.000 0.000 0.00 0.00 AR 0
43ATOM 2 Ar020arg 01 7.400 0.000 0.000 0.00 0.00 AR 0
44END
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