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
Candidate_v1.7.0
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
|
Last change
on this file since 7f1b51 was 878044, checked in by Frederik Heber <heber@…>, 14 years ago |
|
Added (simple) regression tests for joiner and analyzer for heptan.
|
-
Property mode
set to
100644
|
|
File size:
699 bytes
|
| Rev | Line | |
|---|
| [038713] | 1 | 20
|
|---|
| 2 | NCI NSC 74126 2, 2-Dimethylbutane
|
|---|
| 3 | C 0.4214 0.0000 0.0039
|
|---|
| 4 | C -0.8142 0.0005 0.9062
|
|---|
| 5 | C 0.4079 1.2487 -0.8801
|
|---|
| 6 | C 1.6840 0.0005 0.8681
|
|---|
| 7 | C 0.4079 -1.2498 -0.8786
|
|---|
| 8 | C -2.0768 0.0000 0.0421
|
|---|
| 9 | H -0.8046 -0.8891 1.5360
|
|---|
| 10 | H -0.8046 0.8909 1.5349
|
|---|
| 11 | H 1.2882 1.2483 -1.5229
|
|---|
| 12 | H -0.4916 1.2484 -1.4957
|
|---|
| 13 | H 0.4175 2.1391 -0.2514
|
|---|
| 14 | H 1.6936 0.8909 1.4968
|
|---|
| 15 | H 1.6936 -0.8891 1.4978
|
|---|
| 16 | H 2.5642 0.0001 0.2252
|
|---|
| 17 | H -0.4916 -1.2501 -1.4943
|
|---|
| 18 | H 1.2882 -1.2501 -1.5214
|
|---|
| 19 | H 0.4175 -2.1394 -0.2488
|
|---|
| 20 | H -2.0864 -0.8903 -0.5867
|
|---|
| 21 | H -2.9571 0.0004 0.6849
|
|---|
| 22 | H -2.0864 0.8896 -0.5877
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
