source: tests/integration/MolecularDynamics/post/methane_initial_steps.data@ 37fe17

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
Last change on this file since 37fe17 was 37fe17, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

TESTS: Added MD tests on methane, ethane, and water-filled system.

  • Property mode set to 100644
File size: 792 bytes
Line 
1# ATOMDATA Id type x=3 u=3 F=3 neighbors=2
2# Box 10 0 0 0 10 0 0 0 10
31 C 5 4.9998 5 0 0 0 0 0 0 2 3
42 H 6.083 4.9998 5 0 0 0 0 0 0 1 0
53 H 4.639 6.0208 5 0 0 0 0 0 0 1 0
64 H 4.639 4.4898 5.884 0 0 0 0 0 0 1 0
75 H 4.639 4.4898 4.116 0 0 0 0 0 0 1 0
8# ATOMDATA Id type x=3 u=3 F=3 neighbors=2
91 C 5 4.9998 5 1.95836e-06 3.48866e-06 -5.83454e-16 9.40875e-05 0.000167609 -2.80315e-14 2 3
102 H 6.083 4.9998 5 -9.55186e-06 -7.79761e-08 1.76427e-15 -3.85131e-05 -3.144e-07 7.11353e-15 1 0
113 H 4.639 6.0208 5 5.1369e-06 6.03163e-07 1.7806e-15 2.0712e-05 2.43195e-06 7.17936e-15 1 0
124 H 4.639 4.4898 5.884 -9.46012e-06 -2.10475e-05 2.58715e-05 -3.81432e-05 -8.48635e-05 0.000104314 1 0
135 H 4.639 4.4898 4.116 -9.46012e-06 -2.10475e-05 -2.58715e-05 -3.81432e-05 -8.48635e-05 -0.000104314 1 0
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