Action_Thermostats
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
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Last change
on this file since 3bd4a66 was 3bd4a66, checked in by Frederik Heber <frederik.heber@…>, 8 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:
687 bytes
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| Rev | Line | |
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| [3bd4a66] | 1 | # Step Temperature [K] Temperature [a.u.]
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| 2 | 0 0 0
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| 3 | 1 58.4772 0.000185186
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| 4 | 2 460.38 0.00145794
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| 5 | 3 981.739 0.00310899
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| 6 | 4 1299.18 0.00411426
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| 7 | 5 1266.57 0.00401099
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| 8 | 6 946.918 0.00299871
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| 9 | 7 518.561 0.00164219
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| 10 | 8 170.206 0.00053901
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| 11 | 9 35.1933 0.000111451
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| 12 | 10 162.27 0.00051388
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| 13 | 11 507.539 0.00160728
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| 14 | 12 940.706 0.00297904
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| 15 | 13 1272.3 0.00402915
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| 16 | 14 1318.27 0.00417471
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| 17 | 15 1006.99 0.00318895
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| 18 | 16 479.952 0.00151992
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| 19 | 17 65.9985 0.000209005
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| 20 | 18 58.5834 0.000185523
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| 21 | 19 461.338 0.00146097
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| 22 | 20 984.813 0.00311872
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| 23 | 21 1298.47 0.00411203
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| 24 | 22 1256.9 0.00398038
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| 25 | 23 929.165 0.00294249
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| 26 | 24 498.928 0.00158001
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| 27 | 25 156.409 0.000495318
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| 28 | 26 32.7667 0.000103766
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| 29 | 27 172.318 0.000545699
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| 30 | 28 526.098 0.00166605
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| 31 | 29 959.915 0.00303987
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| 32 | 30 0 0
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