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 5.000 6.125 4.602 0.00 0.00 H 0
|
|---|
| 5 | ATOM 4 H02 0tes 01 4.026 4.438 4.602 0.00 0.00 H 0
|
|---|
| 6 | ATOM 5 H03 0tes 01 5.974 4.438 4.602 0.00 0.00 H 0
|
|---|
| 7 | ATOM 6 H04 0tes 01 5.000 6.125 6.798 0.00 0.00 H 0
|
|---|
| 8 | ATOM 7 H05 0tes 01 5.974 4.438 6.798 0.00 0.00 H 0
|
|---|
| 9 | ATOM 8 H06 0tes 01 4.026 4.438 6.798 0.00 0.00 H 0
|
|---|
| 10 | CONECT 1 2 3 4 5
|
|---|
| 11 | CONECT 2 1 6 7 8
|
|---|
| 12 | CONECT 3 1
|
|---|
| 13 | CONECT 4 1
|
|---|
| 14 | CONECT 5 1
|
|---|
| 15 | CONECT 6 2
|
|---|
| 16 | CONECT 7 2
|
|---|
| 17 | CONECT 8 2
|
|---|
| 18 | END
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
