ForceAnnealing_oldresults
IndependentFragmentGrids_IntegrationTest
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Last change
on this file since 8efcf4 was 8efcf4, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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FIX: rotate-around-bond now rotates only one side of mol's bond graph.
- TESTS: Added regression test on almost complete circle where bond rotation
only works because of the new functionality.
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-
Property mode
set to
100644
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File size:
1.7 KB
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| 1 | REMARK created by molecuilder on Thu May 18 21:51:03 2017, time step 0
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| 2 | ATOM 1 H01 0non 01 5.007 5.929 6.222 0.00 0.00 H 0
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| 3 | ATOM 2 C01 0non 01 6.087 5.936 6.216 0.00 0.00 C 0
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| 4 | ATOM 3 C02 0non 01 6.795 5.937 7.419 0.00 0.00 C 0
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| 5 | ATOM 4 C03 0non 01 6.781 5.937 5.004 0.00 0.00 C 0
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| 6 | ATOM 5 C04 0non 01 8.175 5.945 7.404 0.00 0.00 C 0
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| 7 | ATOM 6 C05 0non 01 8.161 5.945 5.004 0.00 0.00 C 0
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| 8 | ATOM 7 H02 0non 01 6.264 5.932 8.360 0.00 0.00 H 0
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| 9 | ATOM 8 H03 0non 01 6.240 5.931 4.070 0.00 0.00 H 0
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| 10 | ATOM 9 H04 0non 01 8.724 5.947 8.334 0.00 0.00 H 0
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| 11 | ATOM 10 H05 0non 01 8.704 5.012 5.006 0.00 0.00 H 0
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| 12 | CONECT 1 2
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| 13 | CONECT 2 1 3 4
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| 14 | CONECT 3 2 5 7
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| 15 | CONECT 4 2 6 8
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| 16 | CONECT 5 3 9
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| 17 | CONECT 6 4 10
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| 18 | CONECT 7 3
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| 19 | CONECT 8 4
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| 20 | CONECT 9 5
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| 21 | CONECT 10 6
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| 22 | END
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