Add_FitFragmentPartialChargesAction
Fix_ChargeSampling_PBC
Fix_FitPartialCharges
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Last change
on this file since eca3b6 was a8ae6d, checked in by Frederik Heber <heber@…>, 14 years ago |
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TESTFIX: Separated regression test Analysis/DipoleAngularCorrelation.
- now parts explicitly tests whether periodic boundaries are working correctly
while the other has molecules entirely within its domain and boundary
conditions are of no importance.
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-
Property mode
set to
100644
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File size:
63 bytes
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| Line | |
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| 1 | BinStart BinCenter BinEnd FirstAtomOfMolecule
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| 2 | 0 0 0 O1,(5,5,5)
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