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
|
Last change
on this file since 92d0e6 was b9d387, checked in by Frederik Heber <heber@…>, 9 years ago |
|
Added regression test for fill-regular-grid that with minimum distance.
- test is marked as XFAIL for now due to missing minimum distance consideration.
|
-
Property mode
set to
100644
|
|
File size:
561 bytes
|
| Line | |
|---|
| 1 | REMARK created by molecuilder on Tue Feb 16 15:44:56 2016, time step 0
|
|---|
| 2 | ATOM 1 O01 0wat 01 5.000 5.000 5.504 0.00 0.00 O 0
|
|---|
| 3 | ATOM 2 H01 0wat 01 5.759 5.000 6.009 0.00 0.00 H 0
|
|---|
| 4 | ATOM 3 H02 0wat 01 5.759 5.000 5.000 0.00 0.00 H 0
|
|---|
| 5 | CONECT 1 2 3
|
|---|
| 6 | CONECT 2 1
|
|---|
| 7 | CONECT 3 1
|
|---|
| 8 | END
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
