Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
| 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.
