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
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Last change
on this file since d24ef58 was 88afc9, checked in by Frederik Heber <heber@…>, 10 years ago |
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Enhanced add-bonds and remove-bonds to multiply selected pairs of atoms.
- renamed add/remove-bond -> add/remove-bond(s) to emphasize this.
- added regression test on three selected atoms.
- modified userguide entry for both actions.
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Property mode
set to
100644
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File size:
561 bytes
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| 1 | REMARK created by molecuilder on Thu Apr 12 18:16:56 2012, time step 0
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| 2 | ATOM 1 O01 0non 01 0.000 0.000 0.000 0.00 0.00 O 0
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| 3 | ATOM 2 H01 0wat 01 0.759 0.000 0.504 0.00 0.00 H 0
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| 4 | ATOM 3 H02 0non 01 0.759 0.000 -0.504 0.00 0.00 H 0
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| 5 | CONECT 1 3 2
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| 6 | CONECT 2 1
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| 7 | CONECT 3 1
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| 8 | END
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