Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 3b74fa was 5e17bf, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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Added test in RotateAroundBondAction whether given bond is cyclic.
- TESTS: also added regression test.
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-
Property mode
set to
100644
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File size:
2.9 KB
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| 1 | REMARK created by molecuilder on Tue Feb 19 10:09:37 2013, time step 0
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| 2 | ATOM 1 C01 0non 01 1.816 -1.445 0.001 0.00 0.00 C 0
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| 3 | ATOM 2 C02 0non 01 0.511 -0.691 0.002 0.00 0.00 C 0
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| 4 | ATOM 3 C03 0non 01 0.511 0.691 0.000 0.00 0.00 C 0
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| 5 | ATOM 4 C04 0non 01 -0.686 -1.382 -0.002 0.00 0.00 C 0
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| 6 | ATOM 5 C05 0non 01 1.816 1.445 -0.002 0.00 0.00 C 0
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| 7 | ATOM 6 C06 0non 01 -0.686 1.382 0.000 0.00 0.00 C 0
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| 8 | ATOM 7 C07 0non 01 -1.883 -0.691 -0.001 0.00 0.00 C 0
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| 9 | ATOM 8 C08 0non 01 -1.883 0.691 0.002 0.00 0.00 C 0
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| 10 | ATOM 9 H01 0non 01 2.132 -1.625 1.029 0.00 0.00 H 0
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| 11 | ATOM 10 H02 0non 01 1.685 -2.398 -0.511 0.00 0.00 H 0
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| 12 | ATOM 11 H03 0non 01 2.575 -0.856 -0.514 0.00 0.00 H 0
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| 13 | ATOM 12 H04 0non 01 -0.686 -2.462 -0.005 0.00 0.00 H 0
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| 14 | ATOM 13 H05 0non 01 2.130 1.625 -1.030 0.00 0.00 H 0
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| 15 | ATOM 14 H06 0non 01 1.686 2.398 0.511 0.00 0.00 H 0
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| 16 | ATOM 15 H07 0non 01 2.576 0.856 0.512 0.00 0.00 H 0
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| 17 | ATOM 16 H08 0non 01 -0.686 2.462 -0.001 0.00 0.00 H 0
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| 18 | ATOM 17 H09 0non 01 -2.819 -1.231 -0.005 0.00 0.00 H 0
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| 19 | ATOM 18 H10 0non 01 -2.819 1.231 0.003 0.00 0.00 H 0
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| 20 | CONECT 1 2 9 10 11
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| 21 | CONECT 2 1 3 4
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| 22 | CONECT 3 2 5 6
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| 23 | CONECT 4 2 7 12
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| 24 | CONECT 5 3 13 14 15
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| 25 | CONECT 6 3 8 16
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| 26 | CONECT 7 4 8 17
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| 27 | CONECT 8 6 7 18
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| 28 | CONECT 9 1
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| 29 | CONECT 10 1
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| 30 | CONECT 11 1
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| 31 | CONECT 12 4
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| 32 | CONECT 13 5
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| 33 | CONECT 14 5
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| 34 | CONECT 15 5
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| 35 | CONECT 16 6
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| 36 | CONECT 17 7
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| 37 | CONECT 18 8
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| 38 | END
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