Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
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Last change
on this file since da7ef9 was 50d49d, checked in by Frederik Heber <heber@…>, 9 years ago |
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FIX: Renamed FitParticleCharges -> FitPartialCharges.
- fitting partial charges is much clearer and the proper word for the action,
also the class that does all the work is called PartialNucleiChargeFitter.
- all files, all classes.
- also renamed fit-particle-charges -> fit-partial-charges, also all files,
within all tests and the command itself.
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set to
100644
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File size:
561 bytes
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| 1 | REMARK created by molecuilder on Thu Jul 25 17:13:03 2013, time step 0
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| 2 | ATOM 1 O01 0non 01 4.000 4.000 3.628 0.00 0.00 O 0
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| 3 | ATOM 2 H01 0non 01 4.720 4.000 4.186 0.00 0.00 H 0
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| 4 | ATOM 3 H02 0non 01 3.280 4.000 4.186 0.00 0.00 H 0
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| 5 | CONECT 1 3 2
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| 6 | CONECT 2 1
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| 7 | CONECT 3 1
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| 8 | END
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