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
| 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 H01 0tes 01 4.438 4.205 4.311 0.00 0.00 H 0
|
|---|
| 5 | ATOM 4 H02 0tes 01 5.562 5.795 4.311 0.00 0.00 H 0
|
|---|
| 6 | ATOM 5 H03 0tes 01 5.562 5.795 7.089 0.00 0.00 H 0
|
|---|
| 7 | ATOM 6 H04 0tes 01 4.438 4.205 7.089 0.00 0.00 H 0
|
|---|
| 8 | CONECT 1 2 3 4
|
|---|
| 9 | CONECT 2 1 5 6
|
|---|
| 10 | CONECT 3 1
|
|---|
| 11 | CONECT 4 1
|
|---|
| 12 | CONECT 5 2
|
|---|
| 13 | CONECT 6 2
|
|---|
| 14 | END
|
|---|
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