Action_Thermostats
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
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
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
|
Last change
on this file since 8f2f4e was 3f6aac, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
|
Added (Un)selectAtomByName.
- Descriptor for AtomByName was already present.
- TESTS: also added regression test.
|
-
Property mode
set to
100644
|
|
File size:
1.2 KB
|
| Line | |
|---|
| 1 | REMARK created by molecuilder on Fri May 12 22:19:11 2017, time step 0
|
|---|
| 2 | ATOM 1 C01 0non 01 9.375 10.442 10.000 0.00 0.00 C 0
|
|---|
| 3 | ATOM 2 C02 0non 01 10.625 9.558 10.000 0.00 0.00 C 0
|
|---|
| 4 | ATOM 3 H01 0non 01 9.375 11.071 9.110 0.00 0.00 H 0
|
|---|
| 5 | ATOM 4 H02 0non 01 9.375 11.071 10.890 0.00 0.00 H 0
|
|---|
| 6 | ATOM 5 H04 0non 01 10.625 8.929 9.110 0.00 0.00 H 0
|
|---|
| 7 | ATOM 6 H05 0non 01 10.625 8.929 10.890 0.00 0.00 H 0
|
|---|
| 8 | ATOM 7 H06 0non 01 11.515 10.188 10.000 0.00 0.00 H 0
|
|---|
| 9 | CONECT 1 2 3 4
|
|---|
| 10 | CONECT 2 1 5 6 7
|
|---|
| 11 | CONECT 3 1
|
|---|
| 12 | CONECT 4 1
|
|---|
| 13 | CONECT 5 2
|
|---|
| 14 | CONECT 6 2
|
|---|
| 15 | CONECT 7 2
|
|---|
| 16 | END
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
