Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
| Rev | Line | |
|---|
| [2d1280] | 1 | REMARK created by molecuilder on Sat Oct 1 19:58:03 2016, time step 0
|
|---|
| 2 | ATOM 1 C01 0tes 01 5.000 5.000 5.000 0.00 0.00 C 0
|
|---|
| 3 | ATOM 2 C02 0tes 01 5.000 5.000 6.400 0.00 0.00 C 0
|
|---|
| 4 | ATOM 3 C03 0tes 01 10.000 5.000 5.000 0.00 0.00 C 0
|
|---|
| 5 | ATOM 4 C04 0tes 01 10.000 5.000 6.400 0.00 0.00 C 0
|
|---|
| 6 | ATOM 5 H01 0tes 01 4.438 4.205 4.311 0.00 0.00 H 0
|
|---|
| 7 | ATOM 6 H02 0tes 01 5.562 5.795 4.311 0.00 0.00 H 0
|
|---|
| 8 | ATOM 7 H03 0tes 01 5.562 5.795 7.089 0.00 0.00 H 0
|
|---|
| 9 | ATOM 8 H04 0tes 01 4.438 4.205 7.089 0.00 0.00 H 0
|
|---|
| 10 | ATOM 9 H05 0tes 01 9.438 4.205 4.311 0.00 0.00 H 0
|
|---|
| 11 | ATOM 10 H06 0tes 01 10.562 5.795 4.311 0.00 0.00 H 0
|
|---|
| 12 | ATOM 11 H07 0tes 01 10.562 5.795 7.089 0.00 0.00 H 0
|
|---|
| 13 | ATOM 12 H08 0tes 01 9.438 4.205 7.089 0.00 0.00 H 0
|
|---|
| 14 | CONECT 1 2 5 6
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|---|
| 15 | CONECT 2 1 7 8
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|---|
| 16 | CONECT 3 4 9 10
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| 17 | CONECT 4 3 11 12
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| 18 | CONECT 5 1
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|---|
| 19 | CONECT 6 1
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|---|
| 20 | CONECT 7 2
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|---|
| 21 | CONECT 8 2
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|---|
| 22 | CONECT 9 3
|
|---|
| 23 | CONECT 10 3
|
|---|
| 24 | CONECT 11 4
|
|---|
| 25 | CONECT 12 4
|
|---|
| 26 | END
|
|---|
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