AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 441d40 was 441d40, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
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TESTFIX: bondgraph annealing is working better than expected.
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Property mode
set to
100644
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File size:
548 bytes
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| 1 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| 2 | # Box 20 0 0 0 20 0 0 0 20
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| 3 | C 1 7.6 10 10 0 0 0 0 0 0 2 0 0 0
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| 4 | C 2 8.7 10 10 0 0 0 0 0 0 1 0 0 0
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| 5 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| 6 | C 1 7.57354 10 10 0 0 0 -0.264589 0 0 2 0 0 0
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| 7 | C 2 8.72646 10 10 0 0 0 0.264589 0 0 1 0 0 0
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| 8 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| 9 | C 1 7.35001 10 10 0 0 0 -0.236585 0 0 2 0 0 0
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| 10 | C 2 8.94999 10 10 0 0 0 0.236585 0 0 1 0 0 0
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| 11 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| 12 | C 1 7.35 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 0
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| 13 | C 2 8.95 10 10 0 0 0 1.05835e-05 0 0 1 0 0 0
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