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
| Line | |
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| 1 | REMARK created by molecuilder on Sat Oct 1 19:58:03 2016, time step 0
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| 2 | ATOM 1 C01 0tes 01 5.000 5.000 5.000 0.00 0.00 C 0
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| 3 | ATOM 2 C02 0tes 01 5.000 5.000 6.400 0.00 0.00 C 0
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| 4 | ATOM 3 C03 0tes 01 10.000 5.000 5.000 0.00 0.00 C 0
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| 5 | ATOM 4 C04 0tes 01 10.000 5.000 6.400 0.00 0.00 C 0
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| 6 | ATOM 5 H01 0tes 01 5.000 6.125 4.602 0.00 0.00 H 0
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| 7 | ATOM 6 H02 0tes 01 4.026 4.438 4.602 0.00 0.00 H 0
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| 8 | ATOM 7 H03 0tes 01 5.974 4.438 4.602 0.00 0.00 H 0
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| 9 | ATOM 8 H04 0tes 01 5.000 6.125 6.798 0.00 0.00 H 0
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| 10 | ATOM 9 H05 0tes 01 5.974 4.438 6.798 0.00 0.00 H 0
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| 11 | ATOM 10 H06 0tes 01 4.026 4.438 6.798 0.00 0.00 H 0
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| 12 | ATOM 11 H07 0tes 01 10.000 6.125 4.602 0.00 0.00 H 0
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| 13 | ATOM 12 H08 0tes 01 9.026 4.438 4.602 0.00 0.00 H 0
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| 14 | ATOM 13 H09 0tes 01 10.974 4.438 4.602 0.00 0.00 H 0
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| 15 | ATOM 14 H10 0tes 01 10.000 6.125 6.798 0.00 0.00 H 0
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| 16 | ATOM 15 H11 0tes 01 10.974 4.438 6.798 0.00 0.00 H 0
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| 17 | ATOM 16 H12 0tes 01 9.026 4.438 6.798 0.00 0.00 H 0
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| 18 | CONECT 1 2 5 6 7
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| 19 | CONECT 2 1 8 9 10
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| 20 | CONECT 3 4 11 12 13
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| 21 | CONECT 4 3 14 15 16
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| 22 | CONECT 5 1
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| 23 | CONECT 6 1
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| 24 | CONECT 7 1
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| 25 | CONECT 8 2
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| 26 | CONECT 9 2
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| 27 | CONECT 10 2
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| 28 | CONECT 11 3
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| 29 | CONECT 12 3
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| 30 | CONECT 13 3
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| 31 | CONECT 14 4
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| 32 | CONECT 15 4
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| 33 | CONECT 16 4
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| 34 | END
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