source: tests/regression/Filling/RegularGrid/pre/water.data@ 92d0e6

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 92d0e6 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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