AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
stable
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Last change
on this file since a6c11a 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:
1.3 KB
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| Rev | Line | |
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| [167523] | 1 | REMARK created by molecuilder on Wed Feb 27 12:17:18 2013, time step 0
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| 2 | ATOM 1 C01 0alk 00 3.125 10.442 10.000 0.00 0.00 C 0
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| 3 | ATOM 2 C02 0alk 00 4.374 9.559 10.000 0.00 0.00 C 0
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| 4 | ATOM 3 H01 0alk 00 3.125 11.071 9.110 0.00 0.00 H 0
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| 5 | ATOM 4 H02 0alk 00 3.125 11.071 10.890 0.00 0.00 H 0
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| 6 | ATOM 5 H03 0alk 00 4.374 8.929 9.110 0.00 0.00 H 0
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| 7 | ATOM 6 H04 0alk 00 4.374 8.929 10.890 0.00 0.00 H 0
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| 8 | ATOM 7 H05 0alk 00 2.235 9.813 10.000 0.00 0.00 H 0
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| 9 | ATOM 8 H06 0alk 00 5.264 10.188 10.000 0.00 0.00 H 0
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| 10 | CONECT 1 2 3 4 7
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| 11 | CONECT 2 1 5 6 8
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| 12 | CONECT 3 1
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| 13 | CONECT 4 1
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| 14 | CONECT 5 2
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| 15 | CONECT 6 2
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| 16 | CONECT 7 1
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| 17 | CONECT 8 2
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| 18 | END
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