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 3f6aac was 33ee99, checked in by Frederik Heber <heber@…>, 10 years ago |
|
TESTS: Extended Tesselations tests to convex case.
- moved all present tests to NonConvex folder, added same set but including
amylose in Convex folder.
|
-
Property mode
set to
100644
|
|
File size:
625 bytes
|
| Line | |
|---|
| 1 | 18
|
|---|
| 2 | NCI NSC 60920 3, 4-Xylene
|
|---|
| 3 | C 1.8161 -1.4446 0.0014
|
|---|
| 4 | C 0.5110 -0.6911 0.0019
|
|---|
| 5 | C 0.5110 0.6911 0.0003
|
|---|
| 6 | C -0.6863 -1.3823 -0.0018
|
|---|
| 7 | C 1.8161 1.4446 -0.0020
|
|---|
| 8 | C -0.6863 1.3824 0.0003
|
|---|
| 9 | C -1.8832 -0.6913 -0.0014
|
|---|
| 10 | C -1.8832 0.6913 0.0023
|
|---|
| 11 | H 2.1318 -1.6250 1.0290
|
|---|
| 12 | H 1.6853 -2.3976 -0.5112
|
|---|
| 13 | H 2.5753 -0.8561 -0.5138
|
|---|
| 14 | H -0.6863 -2.4623 -0.0054
|
|---|
| 15 | H 2.1297 1.6250 -1.0302
|
|---|
| 16 | H 1.6864 2.3976 0.5109
|
|---|
| 17 | H 2.5763 0.8561 0.5118
|
|---|
| 18 | H -0.6863 2.4624 -0.0010
|
|---|
| 19 | H -2.8186 -1.2313 -0.0047
|
|---|
| 20 | H -2.8186 1.2313 0.0027
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
