Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
|
Last change
on this file since da7ef9 was 88afc9, checked in by Frederik Heber <heber@…>, 10 years ago |
|
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.
|
-
Property mode
set to
100644
|
|
File size:
561 bytes
|
| Line | |
|---|
| 1 | REMARK created by molecuilder on Wed Jan 28 21:45:49 2015, time step 0
|
|---|
| 2 | ATOM 1 H01 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 3
|
|---|
| 6 | CONECT 2 1 3
|
|---|
| 7 | CONECT 3 1 2
|
|---|
| 8 | END
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
