Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since d24ef58 was 967b3c, checked in by Frederik Heber <heber@…>, 14 years ago |
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Changed regression testsuite structure of Molecules.
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File size:
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| 2 | Created by molecuilder on Fri Aug 6 15:40:35 2010
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| 3 | H 9.78209 2.64589 2.64589
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| 4 | H 9.78209 2.64589 4.42589
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| 5 | H 10.672 3.90454 3.53589
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| 6 | H 8.53279 4.78789 2.64589
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| 7 | H 8.53279 4.78789 4.42589
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| 8 | H 6.39363 3.90454 3.53589
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| 9 | H 7.28359 2.64589 2.64589
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| 10 | H 7.28359 2.64589 4.42589
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| 11 | C 9.78209 3.27519 3.53589
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| 12 | C 8.53279 4.15859 3.53589
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| 13 | C 7.28359 3.27519 3.53589
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| 14 | H 1.24927 -0.870236 9.11
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| 15 | H 1.24927 -0.870236 10.89
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| 16 | H 2.13918 0.388414 10
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| 17 | H -3.18182e-05 1.27176 9.11
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| 18 | H -3.18182e-05 1.27176 10.89
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| 19 | H -2.13919 0.388414 10
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| 20 | H -1.24923 -0.870236 9.11
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| 21 | H -1.24923 -0.870236 10.89
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| 22 | C 1.24927 -0.240936 10
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| 23 | C -3.18182e-05 0.642464 10
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| 24 | C -1.24923 -0.240936 10
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