source: tests/regression/Molecules/ForceAnnealing/pre/test.forces@ 3b74fa

Action_Thermostats Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 3b74fa was 1a48d2, checked in by Frederik Heber <heber@…>, 11 years ago

Added ForceAnnealingAction.

  • also added regression test.
  • performs a single optimization step.
  • added output-every-step for debugging.
  • Property mode set to 100644
File size: 157 bytes
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1#atom x y z
21 0.1 0.1 0.
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43 0.1 0.1 0.
54 0.1 0.1 0.
65 0.1 0.1 0.
76 0.1 0.1 0.
87 0.1 0.1 0.
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109 0.1 0.1 0.
1110 0.1 0.1 0.
1211 0.1 0.1 0.
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