Candidate_v1.6.1
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Last change
on this file since a844d8 was c4abf2, checked in by Frederik Heber <heber@…>, 9 years ago |
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TEST: Added regression tests on saturating partially bonded atoms.
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Property mode
set to
100644
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File size:
561 bytes
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| 1 | REMARK created by molecuilder on Mon Sep 12 14:44:15 2016, time step 0
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| 2 | ATOM 1 O01 0non 01 4.494 5.000 5.000 0.00 0.00 O 0
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| 3 | ATOM 2 H01 0non 01 5.253 5.000 5.504 0.00 0.00 H 0
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| 4 | ATOM 3 H01 0wat 01 3.755 5.000 4.510 0.00 0.00 H 0
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| 5 | CONECT 1 2 3
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| 6 | CONECT 2 1
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| 7 | CONECT 3 1
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| 8 | END
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