Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
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_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
Fixes
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since d32f60 was 87cadb, checked in by Frederik Heber <heber@…>, 9 years ago |
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TESTS: Trimmed down TREMOLO dbond regression test.
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set to
100755
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File size:
885 bytes
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| [87cadb] | 1 | REMARK created by molecuilder on Mon Feb 8 23:50:50 2016, time step 0
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| 2 | ATOM 1 O 0sil 01 16.855 36.789 13.182 -2.00 0.00 O 0
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| 3 | ATOM 2 O 0sil 01 18.196 39.949 11.760 -2.00 0.00 O 0
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| 4 | ATOM 3 O 0sil 01 19.836 39.677 14.330 -2.00 0.00 O 0
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| 5 | ATOM 4 Ca 0sil 01 15.022 38.163 13.192 2.00 0.00 Ca 0
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| 6 | ATOM 5 Si 0sil 01 17.161 35.481 12.280 4.00 0.00 Si 0
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| 7 | ATOM 6 Si 0sil 01 16.977 40.143 10.804 4.00 0.00 Si 0
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| 8 | ATOM 7 Si 0sil 01 18.866 40.007 15.499 4.00 0.00 Si 0
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| 9 | ATOM 8 Ca 0sil 01 20.412 40.828 11.945 2.00 0.00 Ca 0
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| 10 | ATOM 9 Ca 0sil 01 21.793 38.426 14.553 2.00 0.00 Ca 0
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| 11 | ATOM 10 Ca 0sil 01 19.053 37.876 12.901 2.00 0.00 Ca 0
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| [0cbad2] | 12 | END
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