source: tests/regression/Molecules/ForceAnnealing/pre/test.forces@ 41de6e

AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 41de6e was 41de6e, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

TESTFIX: ForceAnnealing regression test used zero force.

  • all atoms received the same force component which was then removed by the force correction for the center of gravity of the molecule. Classical.
  • Property mode set to 100644
File size: 146 bytes
Line 
1#atom x y z
21 0.1 0. 0.
32 0.1 0. 0.
43 0.1 0. 0.
54 0.1 0. 0.
65 0.1 0. 0.
76 0. 0.1 0.
87 0. 0.1 0.
98 0. 0.1 0.
109 0. 0.1 0.
1110 0. 0.1 0.
1211 0. 0.1 0.
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