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 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:
245 bytes
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| Rev | Line | |
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| [5b0581] | 1 | # ATOMDATA Id name resName resSeq x=3 charge type neighbors=2
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| 2 | 1 OH2 TIP3 1 1.583 1.785 1.480 -0.8340 O 2 3
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| 3 | 2 H1 TIP3 1 1.186 1.643 2.213 0.4170 H 1 0
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| 4 | 3 H2 TIP3 1 2.642 1.896 1.730 0.4170 H 1 0
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|---|
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