source: tests/integration/MolecularDynamics/post/ethane.ekin@ 167523

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 167523 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: 705 bytes
Line 
1# Step Temperature [K] Temperature [a.u.]
20 0 0
31 1.401 4.43672e-06
42 12.1231 3.83917e-05
53 31.1417 9.86199e-05
64 54.3465 0.000172105
75 77.1936 0.000244458
86 96.0579 0.000304198
97 109.223 0.000345888
108 117.141 0.000370965
119 121.858 0.000385901
1210 125.811 0.000398422
1311 130.531 0.000413369
1412 135.791 0.000430026
1513 139.614 0.000442133
1614 139.133 0.00044061
1715 131.924 0.000417778
1816 117.233 0.000371254
1917 96.5924 0.00030589
2018 73.5771 0.000233005
2119 52.8127 0.000167248
2220 38.6022 0.000122246
2321 33.6441 0.000106545
2422 38.2554 0.000121148
2523 50.3448 0.000159433
2624 66.1378 0.000209446
2725 81.4161 0.00025783
2826 92.8669 0.000294092
2927 99.0621 0.000313711
3028 100.71 0.00031893
3129 100.06 0.000316871
3230 0 0
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