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
v1.2.0
|
Last change
on this file since bde4a6 was 936a02, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Creating data dir for bondtables, databases, and molecules.
- Moved .db files from src/Element to data/databases.
- Added bondtable.dat from VSpeShape (kudos Christian Neuen) to data/bondtables
as an initial bond table from geometry optimization of bielemental systems.
- Added some abitrary molecules to data/molecules.
- Added src/documentation/data.dox to explain purpose of the folder.
|
-
Property mode
set to
100755
|
|
File size:
1.6 KB
|
| Rev | Line | |
|---|
| [274d45] | 1 | #atomicnumber numberofvalenceorbitals
|
|---|
| [14de469] | 2 | 1 0.10000000000000E+01
|
|---|
| 3 | 2 0.20000000000000E+01
|
|---|
| 4 | 3 0.10000000000000E+01
|
|---|
| 5 | 4 0.20000000000000E+01
|
|---|
| 6 | 5 0.30000000000000E+01
|
|---|
| 7 | 6 0.40000000000000E+01
|
|---|
| 8 | 7 0.50000000000000E+01
|
|---|
| 9 | 8 0.60000000000000E+01
|
|---|
| 10 | 9 0.70000000000000E+01
|
|---|
| 11 | 10 0.80000000000000E+01
|
|---|
| 12 | 11 0.10000000000000E+01
|
|---|
| 13 | 12 0.40000000000000E+01
|
|---|
| 14 | 13 .3000000000000000E+01
|
|---|
| 15 | 14 0.40000000000000E+01
|
|---|
| 16 | 15 0.50000000000000E+01
|
|---|
| 17 | 16 0.60000000000000E+01
|
|---|
| 18 | 17 0.70000000000000E+01
|
|---|
| 19 | 18 0.80000000000000E+01
|
|---|
| 20 | 19 0.30000000000000E+01
|
|---|
| [9fc556] | 21 | 20 0.40000000000000E+01
|
|---|
| [14de469] | 22 | 21 0.30000000000000E+01
|
|---|
| 23 | 22 0.40000000000000E+01
|
|---|
| 24 | 23 0.50000000000000E+01
|
|---|
| 25 | 24 0.60000000000000E+01
|
|---|
| 26 | 25 0.70000000000000E+01
|
|---|
| 27 | 26 0.80000000000000E+01
|
|---|
| 28 | 27 0.90000000000000E+01
|
|---|
| 29 | 28 0.10000000000000E+02
|
|---|
| 30 | 29 0.11000000000000E+02
|
|---|
| 31 | 30 0.12000000000000E+02
|
|---|
| 32 | 31 3.00000000000000000
|
|---|
| 33 | 32 0.40000000000000E+01
|
|---|
| 34 | 33 5.00000000000000000
|
|---|
| 35 | 34 0.60000000000000E+01
|
|---|
| 36 | 35 0.70000000000000E+01
|
|---|
| 37 | 36 0.80000000000000E+01
|
|---|
| 38 | 37 0.10000000000000E+01
|
|---|
| 39 | 38 0.20000000000000E+01
|
|---|
| 40 | 39 0.30000000000000E+01
|
|---|
| 41 | 40 0.40000000000000E+01
|
|---|
| 42 | 41 0.50000000000000E+01
|
|---|
| 43 | 42 0.60000000000000E+01
|
|---|
| 44 | 43 0.70000000000000E+01
|
|---|
| 45 | 44 0.80000000000000E+01
|
|---|
| 46 | 45 0.90000000000000E+01
|
|---|
| 47 | 46 0.10000000000000E+02
|
|---|
| 48 | 47 0.11000000000000E+02
|
|---|
| 49 | 48 0.12000000000000E+02
|
|---|
| 50 | 49 0.30000000000000E+01
|
|---|
| 51 | 50 0.40000000000000E+01
|
|---|
| 52 | 51 0.50000000000000E+01
|
|---|
| 53 | 52 0.60000000000000E+01
|
|---|
| 54 | 53 0.70000000000000E+01
|
|---|
| 55 | 54 0.80000000000000E+01
|
|---|
| 56 | 55 0.10000000000000E+01
|
|---|
| 57 | 56 0.20000000000000E+01
|
|---|
| 58 | 72 0.40000000000000E+01
|
|---|
| 59 | 73 0.50000000000000E+01
|
|---|
| 60 | 74 0.60000000000000E+01
|
|---|
| 61 | 75 0.70000000000000E+01
|
|---|
| 62 | 76 0.80000000000000E+01
|
|---|
| 63 | 77 0.90000000000000E+01
|
|---|
| 64 | 78 0.10000000000000E+02
|
|---|
| 65 | 79 0.11000000000000E+02
|
|---|
| 66 | 80 0.12000000000000E+02
|
|---|
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