Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 0aae02 was 0aae02, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
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Added integration test molecular dynamics of a water molecule.
- we test for forces (actually full state) in first two steps and the overall
temperature profile.
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-
Property mode
set to
100644
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File size:
484 bytes
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| 1 | # ATOMDATA Id type x=3 u=3 F=3 neighbors=2
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| 2 | # Box 10 0 0 0 10 0 0 0 10
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| 3 | 1 O 5 5 4.628 0 0 0 0 0 0 2 3
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| 4 | 2 H 5.72 5 5.186 0 0 0 0 0 0 1 0
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| 5 | 3 H 4.28 5 5.186 0 0 0 0 0 0 1 0
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| 6 | # ATOMDATA Id type x=3 u=3 F=3 neighbors=2
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| 7 | 1 O 5 5 4.628 5.02649e-16 5.07973e-16 -0.000554706 3.21798e-14 3.25082e-14 -0.035499 2 3
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| 8 | 2 H 5.72 5 5.186 0.00836884 -4.03771e-15 0.00440215 0.0337432 -1.62801e-14 0.0177495 1 0
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| 9 | 3 H 4.28 5 5.186 -0.00836884 -4.02484e-15 0.00440215 -0.0337432 -1.62282e-14 0.0177495 1 0
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