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 3b74fa was 87cadb, checked in by Frederik Heber <heber@…>, 9 years ago |
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TESTS: Trimmed down TREMOLO dbond regression test.
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| 1 | REMARK created by molecuilder on Mon Feb 8 23:50:50 2016, time step 0
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| 2 | ATOM 1 O 0sil 01 16.855 36.789 13.182 -2.00 0.00 O 0
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| 3 | ATOM 2 O 0sil 01 18.196 39.949 11.760 -2.00 0.00 O 0
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| 4 | ATOM 3 O 0sil 01 19.836 39.677 14.330 -2.00 0.00 O 0
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| 5 | ATOM 4 Ca 0sil 01 15.022 38.163 13.192 2.00 0.00 Ca 0
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| 6 | ATOM 5 Si 0sil 01 17.161 35.481 12.280 4.00 0.00 Si 0
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| 7 | ATOM 6 Si 0sil 01 16.977 40.143 10.804 4.00 0.00 Si 0
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| 8 | ATOM 7 Si 0sil 01 18.866 40.007 15.499 4.00 0.00 Si 0
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| 9 | ATOM 8 Ca 0sil 01 20.412 40.828 11.945 2.00 0.00 Ca 0
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| 10 | ATOM 9 Ca 0sil 01 21.793 38.426 14.553 2.00 0.00 Ca 0
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| 11 | ATOM 10 Ca 0sil 01 19.053 37.876 12.901 2.00 0.00 Ca 0
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| 12 | END
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