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 788dce, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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Added RotateAroundBondAction.
- TESTS: added regression test.
- DOCU: added explanation to userguide.
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-
Property mode
set to
100644
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File size:
1.3 KB
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| 1 | REMARK created by molecuilder on Wed Mar 22 16:02:29 2017, time step 0
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| 2 | ATOM 1 C01 0non 01 9.300 10.000 10.000 0.00 0.00 C 0
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| 3 | ATOM 2 C02 0non 01 10.700 10.000 10.000 0.00 0.00 C 0
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| 4 | ATOM 3 H01 0non 01 8.902 11.125 10.000 0.00 0.00 H 0
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| 5 | ATOM 4 H02 0non 01 8.902 9.438 10.974 0.00 0.00 H 0
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| 6 | ATOM 5 H03 0non 01 8.902 9.438 9.026 0.00 0.00 H 0
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| 7 | ATOM 6 H04 0non 01 11.098 11.125 10.000 0.00 0.00 H 0
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| 8 | ATOM 7 H05 0non 01 11.098 9.438 9.026 0.00 0.00 H 0
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| 9 | ATOM 8 H06 0non 01 11.098 9.438 10.974 0.00 0.00 H 0
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| 10 | CONECT 1 3 2 5 4
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| 11 | CONECT 2 6 8 7 1
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| 12 | CONECT 3 1
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| 13 | CONECT 4 1
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| 14 | CONECT 5 1
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| 15 | CONECT 6 2
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| 16 | CONECT 7 2
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| 17 | CONECT 8 2
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| 18 | END
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