Changeset 2034f3 for tests/regression/Molecules/CreateMicelle/pre
- 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)
- Location:
- tests/regression/Molecules/CreateMicelle/pre
- Files:
-
- 2 edited
-
tensid.data (modified) (1 diff)
-
tensid.potentials (modified) (3 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Molecules/CreateMicelle/pre/tensid.data
r3d0892 r2034f3 1 1 # ATOMDATA Id name resName chainID x=3 type neighbors=4 charge 2 2 # Box 20 0 0 0 20 0 0 0 20 3 1 NA SLES 1 32.397 35.231 26.737 NA 0 0 0 0 1 .000000e+004 2 S SLES 1 31.282 33.88 29.208 SL 3 4 5 6 1.33 0000e+005 3 OS1 SLES 1 30.788 33.072 28.08 OSL 2 7 0 0 - 2.800000e-016 4 OS2 SLES 1 30.674 35.071 28.658 O2L 2 0 0 0 - 6.500000e-017 5 OS3 SLES 1 32.652 33.652 28.81 O2L 2 0 0 0 - 6.500000e-018 6 OS4 SLES 1 30.761 33.284 30.406 O2L 2 0 0 0 - 6.500000e-019 7 C2 SLES 1 30.018 31.938 28.128 CC32A 3 8 9 10 - 1.100000e-0110 8 H2A SLES 1 29.033 32.147 28.623 HCA2 7 0 0 0 9.000000e-0211 9 H2B SLES 1 30.55 31.115 28.675 HCA2 7 0 0 0 9.000000e-0212 10 C1 SLES 1 29.84 31.605 26.631 CC32A 7 11 12 13 - 1.000000e-0213 11 H1B SLES 1 29.337 32.448 26.09 HCA2 10 0 0 0 9.000000e-0214 12 H1A SLES 1 30.828 31.408 26.147 HCA2 10 0 0 0 9.000000e-0215 13 O1 SLES 1 29.087 30.49 26.279 OC30A 10 14 0 0 - 3.400000e-0116 14 C2 SLES 1 28.503 29.727 27.319 CC32A 13 15 16 17 - 1.000000e-0217 15 H2A SLES 1 27.804 30.366 27.931 HCA2 14 0 0 0 9.000000e-0218 16 H2B SLES 1 29.281 29.306 27.998 HCA2 14 0 0 0 9.000000e-0219 17 C1 SLES 1 27.786 28.897 26.193 CC32A 14 18 19 20 - 1.000000e-0220 18 H1B SLES 1 26.806 29.197 26.587 HCA2 17 0 0 0 9.000000e-0221 19 H1A SLES 1 28.461 28.076 26.632 HCA2 17 0 0 0 9.000000e-0222 20 O1 SLES 1 27.309 27.793 25.468 OC30A 17 21 0 0 - 3.400000e-0123 21 C1 SLES 1 26.479 26.857 26.141 CTL2 20 22 23 24 - 1.800000e-0124 22 H11 SLES 1 25.639 27.291 26.752 HAL2 21 0 0 0 9.000000e-0225 23 H12 SLES 1 27.089 26.219 26.829 HAL2 21 0 0 0 9.000000e-0226 24 C2 SLES 1 25.959 26.079 24.933 CTL2 21 25 26 27 - 1.800000e-0127 25 H21 SLES 1 25.299 26.683 24.265 HAL2 24 0 0 0 9.000000e-0228 26 H22 SLES 1 26.775 25.623 24.321 HAL2 24 0 0 0 9.000000e-0229 27 C3 SLES 1 25.166 25 25.552 CTL2 24 28 29 30 - 1.800000e-0130 28 H31 SLES 1 24.374 25.53 26.148 HAL2 27 0 0 0 9.000000e-0231 29 H32 SLES 1 25.893 24.446 26.208 HAL2 27 0 0 0 9.000000e-0232 30 C4 SLES 1 24.47 23.973 24.719 CTL2 27 31 32 33 - 1.800000e-0133 31 H41 SLES 1 23.721 24.443 24.035 HAL2 30 0 0 0 9.000000e-0234 32 H42 SLES 1 25.193 23.397 24.095 HAL2 30 0 0 0 9.000000e-0235 33 C5 SLES 1 23.845 23.159 25.86 CTL2 30 34 35 36 - 1.800000e-0136 34 H51 SLES 1 23.187 23.811 26.494 HAL2 33 0 0 0 9.000000e-0237 35 H52 SLES 1 24.641 22.777 26.552 HAL2 33 0 0 0 9.000000e-0238 36 C6 SLES 1 23.033 21.996 25.484 CTL2 33 37 38 39 - 1.800000e-0139 37 H61 SLES 1 22.025 22.151 25.956 HAL2 36 0 0 0 9.000000e-0240 38 H62 SLES 1 23.483 21.114 26.014 HAL2 36 0 0 0 9.000000e-0241 39 C7 SLES 1 22.888 21.707 23.985 CTL2 36 40 41 42 - 1.800000e-0142 40 H71 SLES 1 22.373 22.516 23.415 HAL2 39 0 0 0 9.000000e-0243 41 H72 SLES 1 23.849 21.466 23.474 HAL2 39 0 0 0 9.000000e-0244 42 C8 SLES 1 22.025 20.5 24.062 CTL2 39 43 44 45 - 1.800000e-0145 43 H81 SLES 1 21.09 20.813 24.606 HAL2 42 0 0 0 9.000000e-0246 44 H82 SLES 1 22.598 19.741 24.667 HAL2 42 0 0 0 9.000000e-0247 45 C9 SLES 1 21.583 19.808 22.82 CTL2 42 46 47 48 - 1.800000e-0148 46 H91 SLES 1 20.987 20.501 22.185 HAL2 45 0 0 0 9.000000e-0249 47 H92 SLES 1 22.466 19.449 22.245 HAL2 45 0 0 0 9.000000e-0250 48 C10 SLES 1 20.753 18.675 23.42 CTL2 45 49 50 51 - 1.800000e-0151 49 H10 SLES 1 19.924 19.1 24.048 HAL2 48 0 0 0 9.000000e-0252 50 H10 SLES 1 21.392 18.056 24.107 HAL2 48 0 0 0 9.000000e-0253 51 C11 SLES 1 20.134 17.748 22.425 CTL2 48 52 53 54 - 1.800000e-0154 52 H11 SLES 1 19.484 18.362 21.759 HAL2 51 0 0 0 9.000000e-0255 53 H11 SLES 1 20.961 17.312 21.818 HAL2 51 0 0 0 9.000000e-0256 54 C12 SLES 1 19.337 16.67 23.165 CTL3 51 55 56 57 - 2.700000e-0157 55 H12 SLES 1 18.268 16.727 22.882 HAL3 54 0 0 0 9.000000e-0258 56 H12 SLES 1 19.755 15.669 22.942 HAL3 54 0 0 0 9.000000e-0259 57 H12 SLES 1 19.381 16.794 24.275 HAL3 54 0 0 0 9.000000e-023 1 NA SLES 1 32.397 35.231 26.737 NA 0 0 0 0 1 4 2 S SLES 1 31.282 33.88 29.208 SL 3 4 5 6 1.33 5 3 OS1 SLES 1 30.788 33.072 28.08 OSL 2 7 0 0 -0.28 6 4 OS2 SLES 1 30.674 35.071 28.658 O2L 2 0 0 0 -0.65 7 5 OS3 SLES 1 32.652 33.652 28.81 O2L 2 0 0 0 -0.65 8 6 OS4 SLES 1 30.761 33.284 30.406 O2L 2 0 0 0 -0.65 9 7 C2 SLES 1 30.018 31.938 28.128 CC32A 3 8 9 10 -0.11 10 8 H2A SLES 1 29.033 32.147 28.623 HCA2 7 0 0 0 0.09 11 9 H2B SLES 1 30.55 31.115 28.675 HCA2 7 0 0 0 0.09 12 10 C1 SLES 1 29.84 31.605 26.631 CC32A 7 11 12 13 -0.01 13 11 H1B SLES 1 29.337 32.448 26.09 HCA2 10 0 0 0 0.09 14 12 H1A SLES 1 30.828 31.408 26.147 HCA2 10 0 0 0 0.09 15 13 O1 SLES 1 29.087 30.49 26.279 OC30A 10 14 0 0 -0.34 16 14 C2 SLES 1 28.503 29.727 27.319 CC32A 13 15 16 17 -0.01 17 15 H2A SLES 1 27.804 30.366 27.931 HCA2 14 0 0 0 0.09 18 16 H2B SLES 1 29.281 29.306 27.998 HCA2 14 0 0 0 0.09 19 17 C1 SLES 1 27.786 28.897 26.193 CC32A 14 18 19 20 -0.01 20 18 H1B SLES 1 26.806 29.197 26.587 HCA2 17 0 0 0 0.09 21 19 H1A SLES 1 28.461 28.076 26.632 HCA2 17 0 0 0 0.09 22 20 O1 SLES 1 27.309 27.793 25.468 OC30A 17 21 0 0 -0.34 23 21 C1 SLES 1 26.479 26.857 26.141 CTL2 20 22 23 24 -0.18 24 22 H11 SLES 1 25.639 27.291 26.752 HAL2 21 0 0 0 0.09 25 23 H12 SLES 1 27.089 26.219 26.829 HAL2 21 0 0 0 0.09 26 24 C2 SLES 1 25.959 26.079 24.933 CTL2 21 25 26 27 -0.18 27 25 H21 SLES 1 25.299 26.683 24.265 HAL2 24 0 0 0 0.09 28 26 H22 SLES 1 26.775 25.623 24.321 HAL2 24 0 0 0 0.09 29 27 C3 SLES 1 25.166 25 25.552 CTL2 24 28 29 30 -0.18 30 28 H31 SLES 1 24.374 25.53 26.148 HAL2 27 0 0 0 0.09 31 29 H32 SLES 1 25.893 24.446 26.208 HAL2 27 0 0 0 0.09 32 30 C4 SLES 1 24.47 23.973 24.719 CTL2 27 31 32 33 -0.18 33 31 H41 SLES 1 23.721 24.443 24.035 HAL2 30 0 0 0 0.09 34 32 H42 SLES 1 25.193 23.397 24.095 HAL2 30 0 0 0 0.09 35 33 C5 SLES 1 23.845 23.159 25.86 CTL2 30 34 35 36 -0.18 36 34 H51 SLES 1 23.187 23.811 26.494 HAL2 33 0 0 0 0.09 37 35 H52 SLES 1 24.641 22.777 26.552 HAL2 33 0 0 0 0.09 38 36 C6 SLES 1 23.033 21.996 25.484 CTL2 33 37 38 39 -0.18 39 37 H61 SLES 1 22.025 22.151 25.956 HAL2 36 0 0 0 0.09 40 38 H62 SLES 1 23.483 21.114 26.014 HAL2 36 0 0 0 0.09 41 39 C7 SLES 1 22.888 21.707 23.985 CTL2 36 40 41 42 -0.18 42 40 H71 SLES 1 22.373 22.516 23.415 HAL2 39 0 0 0 0.09 43 41 H72 SLES 1 23.849 21.466 23.474 HAL2 39 0 0 0 0.09 44 42 C8 SLES 1 22.025 20.5 24.062 CTL2 39 43 44 45 -0.18 45 43 H81 SLES 1 21.09 20.813 24.606 HAL2 42 0 0 0 0.09 46 44 H82 SLES 1 22.598 19.741 24.667 HAL2 42 0 0 0 0.09 47 45 C9 SLES 1 21.583 19.808 22.82 CTL2 42 46 47 48 -0.18 48 46 H91 SLES 1 20.987 20.501 22.185 HAL2 45 0 0 0 0.09 49 47 H92 SLES 1 22.466 19.449 22.245 HAL2 45 0 0 0 0.09 50 48 C10 SLES 1 20.753 18.675 23.42 CTL2 45 49 50 51 -0.18 51 49 H10 SLES 1 19.924 19.1 24.048 HAL2 48 0 0 0 0.09 52 50 H10 SLES 1 21.392 18.056 24.107 HAL2 48 0 0 0 0.09 53 51 C11 SLES 1 20.134 17.748 22.425 CTL2 48 52 53 54 -0.18 54 52 H11 SLES 1 19.484 18.362 21.759 HAL2 51 0 0 0 0.09 55 53 H11 SLES 1 20.961 17.312 21.818 HAL2 51 0 0 0 0.09 56 54 C12 SLES 1 19.337 16.67 23.165 CTL3 51 55 56 57 -0.27 57 55 H12 SLES 1 18.268 16.727 22.882 HAL3 54 0 0 0 0.09 58 56 H12 SLES 1 19.755 15.669 22.942 HAL3 54 0 0 0 0.09 59 57 H12 SLES 1 19.381 16.794 24.275 HAL3 54 0 0 0 0.09 -
tests/regression/Molecules/CreateMicelle/pre/tensid.potentials
r3d0892 r2034f3 10 10 particle: particle_type=CC326A, element_name=C, sigma=4.02, epsilon=0.056, sigma14=3.8, epsilon14=0.01, mass=12.011, free=3, charge=0; 11 11 particle: particle_type=CC33A, element_name=C, sigma=4.08, epsilon=0.078, sigma14=3.8, epsilon14=0.01, mass=12.011, free=3, charge=0; 12 particle: particle_type=NE, element_name=N E, sigma=3.06, epsilon=0.086, sigma14=3.06, epsilon14=0.086, mass=20.1797, free=3, charge=0;13 particle: particle_type=CLA, element_name=C L, sigma=4.54, epsilon=0.15, sigma14=4.54, epsilon14=0.15, mass=35.45, free=3, charge=0;12 particle: particle_type=NE, element_name=Ne, sigma=3.06, epsilon=0.086, sigma14=3.06, epsilon14=0.086, mass=20.1797, free=3, charge=0; 13 particle: particle_type=CLA, element_name=Cl, sigma=4.54, epsilon=0.15, sigma14=4.54, epsilon14=0.15, mass=35.45, free=3, charge=0; 14 14 particle: particle_type=DUM, element_name=H, sigma=0, epsilon=0, sigma14=0, epsilon14=0, mass=0, free=3, charge=0; 15 15 particle: particle_type=NA, element_name=Na, sigma=2.7275, epsilon=0.0469, sigma14=2.7275, epsilon14=0.0469, mass=22.98977, free=3, charge=0; … … 24 24 particle: particle_type=HAL1, element_name=H, sigma=2.64, epsilon=0.022, sigma14=2.64, epsilon14=0.022, mass=1.008, free=3, charge=0; 25 25 particle: particle_type=HEL2, element_name=H, sigma=2.52, epsilon=0.026, sigma14=2.52, epsilon14=0.026, mass=1.008, free=3, charge=0; 26 particle: particle_type=HE, element_name=H E, sigma=2.96, epsilon=0.02127, sigma14=2.96, epsilon14=0.02127, mass=4.0026, free=3, charge=0;26 particle: particle_type=HE, element_name=He, sigma=2.96, epsilon=0.02127, sigma14=2.96, epsilon14=0.02127, mass=4.0026, free=3, charge=0; 27 27 particle: particle_type=HCA3, element_name=H, sigma=2.68, epsilon=0.024, sigma14=2.68, epsilon14=0.024, mass=1.008, free=3, charge=0; 28 28 particle: particle_type=OHL, element_name=O, sigma=3.54, epsilon=0.1521, sigma14=3.54, epsilon14=0.1521, mass=15.9994, free=3, charge=0; … … 35 35 particle: particle_type=HAL2, element_name=H, sigma=2.68, epsilon=0.028, sigma14=2.68, epsilon14=0.028, mass=1.008, free=3, charge=0; 36 36 particle: particle_type=OCL, element_name=O, sigma=3.4, epsilon=0.12, sigma14=3.4, epsilon14=0.12, mass=15.9994, free=3, charge=0; 37 particle: particle_type=MG, element_name=M G, sigma=2.37, epsilon=0.015, sigma14=2.37, epsilon14=0.015, mass=24.305, free=3, charge=0;37 particle: particle_type=MG, element_name=Mg, sigma=2.37, epsilon=0.015, sigma14=2.37, epsilon14=0.015, mass=24.305, free=3, charge=0; 38 38 particle: particle_type=OC30A, element_name=O, sigma=3.3, epsilon=0.1, sigma14=3.3, epsilon14=0.1, mass=15.9994, free=3, charge=0; 39 39 particle: particle_type=HAL3, element_name=H, sigma=2.68, epsilon=0.024, sigma14=2.68, epsilon14=0.024, mass=1.008, free=3, charge=0;
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