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 d93d2c was d93d2c, checked in by Frederik Heber <heber@…>, 9 years ago |
|
FIX: Long-range forces were not added onto atom's forces.
- this was with highest level forces obtained from fragmentation for the
short-range interactions but not for the long-range interactions.
- TESTS: added additional tests to Fragmentation AnalyseFragmentationResults
to compare long-range forces written to tremolo file in the same way as is
already done with short-range.
- TESTFIX: Needed to re-calculate all Fragment result files, did for
short-range and both long-range versions. Energies slightly changed and thus
also derived values.
|
-
Property mode
set to
100644
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File size:
771 bytes
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| Line | |
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| 1 | level electron_longrange electron_shortrange mixed_longrange mixed_shortrange nuclei_longrange nuclei_shortrange total_longrange total_shortrange
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| 2 | 1 333.917727 155.3077689 -250.0017891 -189.0433893 166.8643059 134.4757626 0.7784545854 -88.30324707
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| 3 | 2 90.73561711 223.676718 -91.00245119 -257.811718 88.74830956 212.591752 -2.520975705 -79.35496597
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| 4 | 3 43.01111984 270.7480597 -42.9542695 -305.9481173 41.94530645 259.3947551 -0.952112703 -81.75341977
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| 5 | 4 18.58441657 294.566515 -18.30831643 -329.9840324 17.93308823 283.4069733 -0.09912805717 -81.9945765
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| 6 | 5 5.614531073 307.5230502 -5.452784327 -342.9401644 5.092858586 296.2472029 -0.1981789946 -82.11007563
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| 7 | 6 -2.273736754e-13 312.7992289 1.136868377e-13 -348.1417584 -1.278976924e-13 301.3400615 -1.278976924e-13 -82.14422629
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