Action_Thermostats
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
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Last change
on this file since 3f6aac was 33ee99, checked in by Frederik Heber <heber@…>, 10 years ago |
|
TESTS: Extended Tesselations tests to convex case.
- moved all present tests to NonConvex folder, added same set but including
amylose in Convex folder.
|
-
Property mode
set to
100644
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File size:
774 bytes
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| 1 | 22
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| 2 | NCI NSC 46708 2-Amino-3-methylvaleric acid
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| 7 | C -2.1110 -0.1087 -0.6323
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| 8 | C -0.7939 0.1376 1.4765
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| 9 | O 2.1353 -0.3658 0.8877
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| 10 | O 2.3008 1.2182 -0.6443
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| 12 | H 0.3730 -0.1415 -1.7544
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| 13 | H -0.7085 1.4717 -0.2128
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| 15 | H -0.6641 -2.0432 -0.7539
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| 16 | H -2.1153 0.0790 -1.7060
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| 17 | H -2.2024 -1.1795 -0.4502
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| 18 | H 0.1403 0.5006 1.9051
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| 19 | H -1.6324 0.6577 1.9395
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| 20 | H -0.8852 -0.9332 1.6585
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| 21 | H 3.1295 1.5403 -0.2641
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| 22 | H -3.2838 0.4338 1.0914
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| 23 | H -3.1968 1.6922 -0.1644
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| 24 | H -4.2222 0.2583 -0.4109
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