Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
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
stable
| Line | |
|---|
| 1 | REMARK created by molecuilder on Thu Apr 12 18:16:56 2012, time step 0
|
|---|
| 2 | ATOM 1 O01 0non 01 0.000 0.000 0.000 0.00 0.00 O 0
|
|---|
| 3 | ATOM 2 H01 0wat 01 0.759 0.000 0.504 0.00 0.00 H 0
|
|---|
| 4 | ATOM 3 H02 0non 01 0.759 0.000 -0.504 0.00 0.00 H 0
|
|---|
| 5 | CONECT 1 2
|
|---|
| 6 | CONECT 2 1
|
|---|
| 7 | END
|
|---|
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