source: tests/regression/Filling/RegularGrid/pre/water.data@ 8e9217

Action_Thermostats Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph 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
Last change on this file since 8e9217 was 80ca29, checked in by Frederik Heber <heber@…>, 13 years ago

Added regression test Filling/RegularGrid with and without a tesselated surface.
  • Property mode set to 100644
File size: 186 bytes
Line 
1# ATOMDATA Id name resName chainID x=3 type neighbors=4 charge
21 OW TIP3 0 0 0 0 OW 2 3 0 0 -0.834
32 HW TIP3 0 0.759 0 0.504 HW 1 0 0 0 0.417
43 HW TIP3 0 0.759 0 -0.504 HW 1 0 0 0 0.417
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