Fix_FitPartialCharges
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Last change
on this file since eaf08f was 88afc9, checked in by Frederik Heber <heber@…>, 11 years ago |
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Enhanced add-bonds and remove-bonds to multiply selected pairs of atoms.
- renamed add/remove-bond -> add/remove-bond(s) to emphasize this.
- added regression test on three selected atoms.
- modified userguide entry for both actions.
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-
Property mode
set to
100644
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File size:
561 bytes
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| [88afc9] | 1 | REMARK created by molecuilder on Wed Jan 28 21:45:49 2015, time step 0
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| 2 | ATOM 1 H01 0non 01 0.000 0.000 0.000 0.00 0.00 O 0
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| 3 | ATOM 2 H01 0wat 01 0.759 0.000 0.504 0.00 0.00 H 0
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| 4 | ATOM 3 H02 0non 01 0.759 0.000 -0.504 0.00 0.00 H 0
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| 5 | CONECT 1 2 3
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| 6 | CONECT 2 1 3
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| 7 | CONECT 3 1 2
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| 8 | END
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