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 0e894a was 936a02, checked in by Frederik Heber <heber@…>, 13 years ago |
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Creating data dir for bondtables, databases, and molecules.
- Moved .db files from src/Element to data/databases.
- Added bondtable.dat from VSpeShape (kudos Christian Neuen) to data/bondtables
as an initial bond table from geometry optimization of bielemental systems.
- Added some abitrary molecules to data/molecules.
- Added src/documentation/data.dox to explain purpose of the folder.
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Property mode
set to
100644
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File size:
1.3 KB
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| Line | |
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| 1 | COMPND propene.pdb
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| 2 | HETATM 1 C -1.178 0.164 0.608
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| 3 | HETATM 2 C -0.053 -0.476 0.261
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| 4 | HETATM 3 C 1.052 0.149 -0.549
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| 5 | HETATM 4 H -1.957 -0.338 1.202
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| 6 | HETATM 5 H -1.358 1.208 0.311
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| 7 | HETATM 6 H 0.089 -1.524 0.578
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| 8 | HETATM 7 H 1.208 -0.425 -1.490
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| 9 | HETATM 8 H 2.003 0.140 0.031
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| 10 | HETATM 9 H 0.828 1.204 -0.824
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| 11 | CONECT 1 2 4 5
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| 12 | CONECT 2 1 3 6
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| 13 | CONECT 3 2 7 8 9
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| 14 | CONECT 4 1
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| 15 | CONECT 5 1
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| 16 | CONECT 6 2
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| 17 | CONECT 7 3
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| 18 | CONECT 8 3
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| 19 | CONECT 9 3
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| 20 | END
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