AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 866dec was d93d2c, checked in by Frederik Heber <heber@…>, 9 years ago |
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FIX: Long-range forces were not added onto atom's forces.
- this was with highest level forces obtained from fragmentation for the
short-range interactions but not for the long-range interactions.
- TESTS: added additional tests to Fragmentation AnalyseFragmentationResults
to compare long-range forces written to tremolo file in the same way as is
already done with short-range.
- TESTFIX: Needed to re-calculate all Fragment result files, did for
short-range and both long-range versions. Energies slightly changed and thus
also derived values.
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Property mode
set to
100644
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File size:
196 bytes
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| 1 | level nuclei_long electron_long
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| 2 | 1 -54.5676267 -189.0433893
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| 3 | 2 -45.219966 -257.811718
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| 4 | 3 -46.55336219 -305.9481173
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| 5 | 4 -46.57705908 -329.9840324
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| 6 | 5 -46.69296144 -342.9401644
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| 7 | 6 -46.80169683 -348.1417584
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