- Timestamp:
- Apr 5, 2012, 3:55:48 PM (13 years ago)
- Branches:
- 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
- Children:
- 259887
- Parents:
- 3d0892
- git-author:
- Frederik Heber <heber@…> (03/27/12 12:37:05)
- git-committer:
- Frederik Heber <heber@…> (04/05/12 15:55:48)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data
r3d0892 r2034f3 1 1 # ATOMDATA Id name resName chainID x=3 type neighbors=4 charge 2 2 # Box 30 0 0 0 30 0 0 0 30 3 1 NA SLES 1 17.397 20.231 11.737 Na 0 0 0 0 1 .000000e+004 2 S SLES 1 16.282 18.88 14.208 S 3 4 5 6 1.33 0000e+005 3 OS1 SLES 1 15.788 18.072 13.08 O 2 7 0 0 - 2.800000e-016 4 OS2 SLES 1 15.674 20.071 13.658 O 2 0 0 0 - 6.500000e-017 5 OS3 SLES 1 17.652 18.652 13.81 O 2 0 0 0 - 6.500000e-018 6 OS4 SLES 1 15.761 18.284 15.406 O 2 0 0 0 - 6.500000e-019 7 C2 SLES 1 15.018 16.938 13.128 C 3 8 9 10 - 1.100000e-0110 8 H2A SLES 1 14.033 17.147 13.623 H 7 0 0 0 9.000000e-0211 9 H2B SLES 1 15.55 16.115 13.675 H 7 0 0 0 9.000000e-0212 10 C1 SLES 1 14.84 16.605 11.631 C 7 11 12 13 - 1.000000e-0213 11 H1B SLES 1 14.337 17.448 11.09 H 10 0 0 0 9.000000e-0214 12 H1A SLES 1 15.828 16.408 11.147 H 10 0 0 0 9.000000e-0215 13 O1 SLES 1 14.087 15.49 11.279 O 10 14 0 0 - 3.400000e-0116 14 C2 SLES 1 13.503 14.727 12.319 C 13 15 16 17 - 1.000000e-0217 15 H2A SLES 1 12.804 15.366 12.931 H 14 0 0 0 9.000000e-0218 16 H2B SLES 1 14.281 14.306 12.998 H 14 0 0 0 9.000000e-0219 17 C1 SLES 1 12.786 13.897 11.193 C 14 18 19 20 - 1.000000e-0220 18 H1B SLES 1 11.806 14.197 11.587 H 17 0 0 0 9.000000e-0221 19 H1A SLES 1 13.461 13.076 11.632 H 17 0 0 0 9.000000e-0222 20 O1 SLES 1 12.309 12.793 10.468 O 17 21 0 0 - 3.400000e-0123 21 C1 SLES 1 11.479 11.857 11.141 C 20 22 23 24 - 1.800000e-0124 22 H11 SLES 1 10.639 12.291 11.752 H 21 0 0 0 9.000000e-0225 23 H12 SLES 1 12.089 11.219 11.829 H 21 0 0 0 9.000000e-0226 24 C2 SLES 1 10.959 11.079 9.933 C 21 25 26 27 - 1.800000e-0127 25 H21 SLES 1 10.299 11.683 9.265 H 24 0 0 0 9.000000e-0228 26 H22 SLES 1 11.775 10.623 9.321 H 24 0 0 0 9.000000e-0229 27 C3 SLES 1 10.166 10 10.552 C 24 28 29 30 - 1.800000e-0130 28 H31 SLES 1 9.374 10.53 11.148 H 27 0 0 0 9.000000e-0231 29 H32 SLES 1 10.893 9.446 11.208 H 27 0 0 0 9.000000e-0232 30 C4 SLES 1 9.47 8.973 9.719 C 27 31 32 33 - 1.800000e-0133 31 H41 SLES 1 8.721 9.443 9.035 H 30 0 0 0 9.000000e-0234 32 H42 SLES 1 10.193 8.397 9.095 H 30 0 0 0 9.000000e-0235 33 C5 SLES 1 8.845 8.159 10.86 C 30 34 35 36 - 1.800000e-0136 34 H51 SLES 1 8.187 8.811 11.494 H 33 0 0 0 9.000000e-0237 35 H52 SLES 1 9.641 7.777 11.552 H 33 0 0 0 9.000000e-0238 36 C6 SLES 1 8.033 6.996 10.484 C 33 37 38 39 - 1.800000e-0139 37 H61 SLES 1 7.025 7.151 10.956 H 36 0 0 0 9.000000e-0240 38 H62 SLES 1 8.483 6.114 11.014 H 36 0 0 0 9.000000e-0241 39 C7 SLES 1 7.888 6.707 8.985 C 36 40 41 42 - 1.800000e-0142 40 H71 SLES 1 7.373 7.516 8.415 H 39 0 0 0 9.000000e-0243 41 H72 SLES 1 8.849 6.466 8.474 H 39 0 0 0 9.000000e-0244 42 C8 SLES 1 7.025 5.5 9.062 C 39 43 44 45 - 1.800000e-0145 43 H81 SLES 1 6.09 5.813 9.606 H 42 0 0 0 9.000000e-0246 44 H82 SLES 1 7.598 4.741 9.667 H 42 0 0 0 9.000000e-0247 45 C9 SLES 1 6.583 4.808 7.82 C 42 46 47 48 - 1.800000e-0148 46 H91 SLES 1 5.987 5.501 7.185 H 45 0 0 0 9.000000e-0249 47 H92 SLES 1 7.466 4.449 7.245 H 45 0 0 0 9.000000e-0250 48 C10 SLES 1 5.753 3.675 8.42 C 45 49 50 51 - 1.800000e-0151 49 H10 SLES 1 4.924 4.1 9.048 H 48 0 0 0 9.000000e-0252 50 H10 SLES 1 6.392 3.056 9.107 H 48 0 0 0 9.000000e-0253 51 C11 SLES 1 5.134 2.748 7.425 C 48 52 53 54 - 1.800000e-0154 52 H11 SLES 1 4.484 3.362 6.759 H 51 0 0 0 9.000000e-0255 53 H11 SLES 1 5.961 2.312 6.818 H 51 0 0 0 9.000000e-0256 54 C12 SLES 1 4.337 1.67 8.165 C 51 55 56 57 - 2.700000e-0157 55 H12 SLES 1 3.268 1.727 7.882 H 54 0 0 0 9.000000e-0258 56 H12 SLES 1 4.755 0.669 7.942 H 54 0 0 0 9.000000e-0259 57 H12 SLES 1 4.381 1.794 9.275 H 54 0 0 0 9.000000e-023 1 NA SLES 1 17.397 20.231 11.737 Na 0 0 0 0 1 4 2 S SLES 1 16.282 18.88 14.208 S 3 4 5 6 1.33 5 3 OS1 SLES 1 15.788 18.072 13.08 O 2 7 0 0 -0.28 6 4 OS2 SLES 1 15.674 20.071 13.658 O 2 0 0 0 -0.65 7 5 OS3 SLES 1 17.652 18.652 13.81 O 2 0 0 0 -0.65 8 6 OS4 SLES 1 15.761 18.284 15.406 O 2 0 0 0 -0.65 9 7 C2 SLES 1 15.018 16.938 13.128 C 3 8 9 10 -0.11 10 8 H2A SLES 1 14.033 17.147 13.623 H 7 0 0 0 0.09 11 9 H2B SLES 1 15.55 16.115 13.675 H 7 0 0 0 0.09 12 10 C1 SLES 1 14.84 16.605 11.631 C 7 11 12 13 -0.01 13 11 H1B SLES 1 14.337 17.448 11.09 H 10 0 0 0 0.09 14 12 H1A SLES 1 15.828 16.408 11.147 H 10 0 0 0 0.09 15 13 O1 SLES 1 14.087 15.49 11.279 O 10 14 0 0 -0.34 16 14 C2 SLES 1 13.503 14.727 12.319 C 13 15 16 17 -0.01 17 15 H2A SLES 1 12.804 15.366 12.931 H 14 0 0 0 0.09 18 16 H2B SLES 1 14.281 14.306 12.998 H 14 0 0 0 0.09 19 17 C1 SLES 1 12.786 13.897 11.193 C 14 18 19 20 -0.01 20 18 H1B SLES 1 11.806 14.197 11.587 H 17 0 0 0 0.09 21 19 H1A SLES 1 13.461 13.076 11.632 H 17 0 0 0 0.09 22 20 O1 SLES 1 12.309 12.793 10.468 O 17 21 0 0 -0.34 23 21 C1 SLES 1 11.479 11.857 11.141 C 20 22 23 24 -0.18 24 22 H11 SLES 1 10.639 12.291 11.752 H 21 0 0 0 0.09 25 23 H12 SLES 1 12.089 11.219 11.829 H 21 0 0 0 0.09 26 24 C2 SLES 1 10.959 11.079 9.933 C 21 25 26 27 -0.18 27 25 H21 SLES 1 10.299 11.683 9.265 H 24 0 0 0 0.09 28 26 H22 SLES 1 11.775 10.623 9.321 H 24 0 0 0 0.09 29 27 C3 SLES 1 10.166 10 10.552 C 24 28 29 30 -0.18 30 28 H31 SLES 1 9.374 10.53 11.148 H 27 0 0 0 0.09 31 29 H32 SLES 1 10.893 9.446 11.208 H 27 0 0 0 0.09 32 30 C4 SLES 1 9.47 8.973 9.719 C 27 31 32 33 -0.18 33 31 H41 SLES 1 8.721 9.443 9.035 H 30 0 0 0 0.09 34 32 H42 SLES 1 10.193 8.397 9.095 H 30 0 0 0 0.09 35 33 C5 SLES 1 8.845 8.159 10.86 C 30 34 35 36 -0.18 36 34 H51 SLES 1 8.187 8.811 11.494 H 33 0 0 0 0.09 37 35 H52 SLES 1 9.641 7.777 11.552 H 33 0 0 0 0.09 38 36 C6 SLES 1 8.033 6.996 10.484 C 33 37 38 39 -0.18 39 37 H61 SLES 1 7.025 7.151 10.956 H 36 0 0 0 0.09 40 38 H62 SLES 1 8.483 6.114 11.014 H 36 0 0 0 0.09 41 39 C7 SLES 1 7.888 6.707 8.985 C 36 40 41 42 -0.18 42 40 H71 SLES 1 7.373 7.516 8.415 H 39 0 0 0 0.09 43 41 H72 SLES 1 8.849 6.466 8.474 H 39 0 0 0 0.09 44 42 C8 SLES 1 7.025 5.5 9.062 C 39 43 44 45 -0.18 45 43 H81 SLES 1 6.09 5.813 9.606 H 42 0 0 0 0.09 46 44 H82 SLES 1 7.598 4.741 9.667 H 42 0 0 0 0.09 47 45 C9 SLES 1 6.583 4.808 7.82 C 42 46 47 48 -0.18 48 46 H91 SLES 1 5.987 5.501 7.185 H 45 0 0 0 0.09 49 47 H92 SLES 1 7.466 4.449 7.245 H 45 0 0 0 0.09 50 48 C10 SLES 1 5.753 3.675 8.42 C 45 49 50 51 -0.18 51 49 H10 SLES 1 4.924 4.1 9.048 H 48 0 0 0 0.09 52 50 H10 SLES 1 6.392 3.056 9.107 H 48 0 0 0 0.09 53 51 C11 SLES 1 5.134 2.748 7.425 C 48 52 53 54 -0.18 54 52 H11 SLES 1 4.484 3.362 6.759 H 51 0 0 0 0.09 55 53 H11 SLES 1 5.961 2.312 6.818 H 51 0 0 0 0.09 56 54 C12 SLES 1 4.337 1.67 8.165 C 51 55 56 57 -0.27 57 55 H12 SLES 1 3.268 1.727 7.882 H 54 0 0 0 0.09 58 56 H12 SLES 1 4.755 0.669 7.942 H 54 0 0 0 0.09 59 57 H12 SLES 1 4.381 1.794 9.275 H 54 0 0 0 0.09
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