Candidate_v1.7.0
stable
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Last change
on this file since ba49d8 was 167523, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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Added integration tests on Structure Optimization.
- we use the same systems as in MD case except for water-filled box which does
not make sense as long as we do not use long-range forces.
- also we perturb the configurations randomly with a set seed and everything.
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-
Property mode
set to
100644
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File size:
886 bytes
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| 1 | REMARK created by molecuilder on Wed Jul 12 22:06:51 2017, time step 59
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| 2 | ATOM 1 C01 0non 01 10.000 10.000 10.000 0.00 0.00 C 0
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| 3 | ATOM 2 H01 0non 01 11.083 10.000 10.000 0.00 0.00 H 0
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| 4 | ATOM 3 H02 0non 01 9.639 11.021 10.000 0.00 0.00 H 0
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| 5 | ATOM 4 H03 0non 01 9.639 9.490 10.884 0.00 0.00 H 0
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| 6 | ATOM 5 H04 0non 01 9.639 9.490 9.116 0.00 0.00 H 0
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| 7 | CONECT 1 2 4 5 3
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| 8 | CONECT 2 1
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| 9 | CONECT 3 1
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| 10 | CONECT 4 1
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| 11 | CONECT 5 1
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| 12 | END
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