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
|
Last change
on this file since 305e7e was 305e7e, checked in by Frederik Heber <heber@…>, 14 years ago |
|
FIX: Type is actually spelled type with TREMOLO.
- corrected in TremoloParser.
- TESTFIX: the following tests has to be changed accordingly:
|
-
Property mode
set to
100644
|
|
File size:
544 bytes
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| Line | |
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| 1 | # ATOMDATA Id name type x=3
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| 2 | 1 Ar1 Ar 4.72977074 8. 8.
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| 3 | ###2 3 4 5
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| 4 | ###2 HN1 H 6.4595415 5 5 1 0 0 0
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| 5 | ###3 HN1 H 5 6.4595415 5 1 0 0 0
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|---|
| 6 | ###4 HN1 H 5 5 6.4595415 1 0 0 0
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|---|
| 7 | ###5 HN1 H 6.4595415 6.4595415 6.4595415 1 0 0 0
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| 8 |
|
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| 9 | 2 Ar2 Ar 7.3 8. 8.
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|---|
| 10 | ###7 8 9 0
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| 11 | ###7 ON2 OT 9.028 8. 8. 6 0 0 0
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|---|
| 12 | ###8 ON2 OT 7.486 7.1097259 8. 6 0 0 0
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| 13 | ###9 ON2 OT 7.486 8.8902741 8. 6 0 0 0
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| 14 |
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| 15 |
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| 16 | ###6 N2 NT 9. 9. 9. 7 8 9 0
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| 17 | ###7 ON2 OT 10.228 9. 9. 6 0 0 0
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| 18 | ###8 ON2 OT 8.486 9.8902741 9. 6 0 0 0
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| 19 | ###9 ON2 OT 8.486 8.1097259 9. 6 0 0 0
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