Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
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_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
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_IntegrationTest
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
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 83fa5c was 51662a, checked in by Frederik Heber <heber@…>, 8 years ago |
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Added Example with partial charge fitting to water molecule.
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Property mode
set to
100644
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File size:
786 bytes
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| Line | |
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| 1 | import pyMoleCuilder
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| 2 | # ========================== Stored Session BEGIN ==========================
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| 3 | pyMoleCuilder.MoleculeLoad("ABS_TOP_SRCDIR/tests/Examples/PartialChargeFitting/pre/water.pdb")
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| 4 | pyMoleCuilder.WorldCenterInBox("8,0,0,8,0,8")
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| 5 | pyMoleCuilder.SelectionAllAtoms()
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| 6 | pyMoleCuilder.FragmentationFragmentation("BondFragment", "3", "1", "1", "1", "", "0", "5", "0", "0", "0")
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| 7 | pyMoleCuilder.FragmentationFragmentationAutomation("127.0.0.1", "CONTROLLERPORT", "", "0", "5", "3", "3", "1", "1", "0", "0", "0")
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| 8 | pyMoleCuilder.FragmentationAnalyseFragmentationResults("1", "BondFragment", "0")
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| 9 | pyMoleCuilder.PotentialFitPartialCharges("0.5", "0")
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| 10 | pyMoleCuilder.PotentialSaveParticleParameters("water.particles")
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| 11 | # =========================== Stored Session END ===========================
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|---|
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