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
Example_ManyWaysToTranslateAtom
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
TremoloParser_MultipleTimesteps
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Last change
on this file since 33af20 was 5b0581, checked in by Frederik Heber <heber@…>, 13 years ago |
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FIX: TremoloParser did not make usedFields unique when neighbors=4 and neighbors=2 was given.
- now we have two specific comparators that sort and make unique in the right
way.
- added regression test Parser/Tremolo save-unique_usedfields on this.
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-
Property mode
set to
100644
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File size:
230 bytes
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| Line | |
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| 1 | # ATOMDATA Id type x=3 neighbors=4 name resName resSeq charge
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| 2 | # Box 20 0 0 0 20 0 0 0 20
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| 3 | 1 O 1.583 1.785 1.48 2 3 0 0 OH2 TIP3 1 -0.834
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| 4 | 2 H 1.186 1.643 2.213 1 0 0 0 H1 TIP3 1 0.417
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|---|
| 5 | 3 H 2.642 1.896 1.73 1 0 0 0 H2 TIP3 1 0.417
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|---|
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