Candidate_v1.6.1
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
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Last change
on this file since e72d94 was 37fe17, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
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TESTS: Added MD tests on methane, ethane, and water-filled system.
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-
Property mode
set to
100644
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File size:
772 bytes
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| Line | |
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| 1 | # Step Temperature [K] Temperature [a.u.]
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| 2 | 0 0 0
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| 3 | 1 0.000863349 2.73407e-09
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| 4 | 2 0.00727496 2.30384e-08
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| 5 | 3 0.0176718 5.59635e-08
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| 6 | 4 0.0281436 8.91256e-08
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| 7 | 5 0.03481 1.10237e-07
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| 8 | 6 0.0353156 1.11838e-07
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| 9 | 7 0.0297229 9.4127e-08
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| 10 | 8 0.0204576 6.47853e-08
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| 11 | 9 0.0113366 3.5901e-08
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| 12 | 10 0.00606215 1.91977e-08
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| 13 | 11 0.00676705 2.143e-08
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| 14 | 12 0.0131818 4.17442e-08
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| 15 | 13 0.0227414 7.20178e-08
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| 16 | 14 0.0315921 1.00046e-07
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| 17 | 15 0.0361049 1.14337e-07
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| 18 | 16 0.0343052 1.08638e-07
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| 19 | 17 0.0266637 8.4439e-08
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| 20 | 18 0.0159336 5.04589e-08
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| 21 | 19 0.00609691 1.93078e-08
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| 22 | 20 0.000826957 2.61882e-09
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| 23 | 21 0.0020693 6.55309e-09
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| 24 | 22 0.00929371 2.94315e-08
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| 25 | 23 0.01971 6.24178e-08
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| 26 | 24 0.0293593 9.29754e-08
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| 27 | 25 0.0346519 1.09736e-07
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| 28 | 26 0.0337482 1.06874e-07
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| 29 | 27 0.0272468 8.62856e-08
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| 30 | 28 0.0179175 5.67414e-08
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| 31 | 29 0.00959432 3.03834e-08
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| 32 | 30 0 0
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