Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
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_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
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
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 67645e was 0588e9, checked in by Frederik Heber <heber@…>, 12 years ago |
|
AnalyseFragmentationResultsAction now also calculates and prints cycle correction.
- we calculate the energy with and without determined cycles per level and
print each energy.
- we make use of the ValueMask for this.
- new parameter fragment-prefix allows specifying a file containg the cycle
keysets.
- added regression test for FragmentMolecule's DoCyclesFull.
|
-
Property mode
set to
100644
|
|
File size:
2.0 KB
|
| Rev | Line | |
|---|
| [0588e9] | 1 | REMARK created by molecuilder on Fri Sep 27 20:25:54 2013, time step 0
|
|---|
| 2 | ATOM 1 H01 0non 01 -1.627 0.000 -0.001 0.00 0.00 H 0
|
|---|
| 3 | ATOM 2 C01 0non 01 -0.547 0.000 -0.002 0.00 0.00 C 0
|
|---|
| 4 | ATOM 3 C02 0non 01 0.154 1.207 0.001 0.00 0.00 C 0
|
|---|
| 5 | ATOM 4 C03 0non 01 0.154 -1.208 0.001 0.00 0.00 C 0
|
|---|
| 6 | ATOM 5 C04 0non 01 1.534 1.200 0.001 0.00 0.00 C 0
|
|---|
| 7 | ATOM 6 C05 0non 01 1.534 -1.200 0.001 0.00 0.00 C 0
|
|---|
| 8 | ATOM 7 C06 0non 01 2.222 0.000 -0.002 0.00 0.00 C 0
|
|---|
| 9 | ATOM 8 H02 0non 01 -0.382 2.145 0.003 0.00 0.00 H 0
|
|---|
| 10 | ATOM 9 H03 0non 01 -0.382 -2.145 0.004 0.00 0.00 H 0
|
|---|
| 11 | ATOM 10 H04 0non 01 2.078 2.133 0.002 0.00 0.00 H 0
|
|---|
| 12 | ATOM 11 H05 0non 01 2.077 -2.133 0.003 0.00 0.00 H 0
|
|---|
| 13 | ATOM 12 H06 0non 01 3.302 0.000 -0.003 0.00 0.00 H 0
|
|---|
| 14 | CONECT 1 2
|
|---|
| 15 | CONECT 2 1 3 4
|
|---|
| 16 | CONECT 3 2 5 8
|
|---|
| 17 | CONECT 4 2 6 9
|
|---|
| 18 | CONECT 5 3 7 10
|
|---|
| 19 | CONECT 6 4 7 11
|
|---|
| 20 | CONECT 7 5 6 12
|
|---|
| 21 | CONECT 8 3
|
|---|
| 22 | CONECT 9 4
|
|---|
| 23 | CONECT 10 5
|
|---|
| 24 | CONECT 11 6
|
|---|
| 25 | CONECT 12 7
|
|---|
| 26 | END
|
|---|
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