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Last change
on this file since 88bb6b was 878044, checked in by Frederik Heber <heber@…>, 15 years ago |
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Added (simple) regression tests for joiner and analyzer for heptan.
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Property mode
set to
100644
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File size:
597 bytes
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| 1 | # Plot of max approximated forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
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| 2 | # Order Frag.No. Type No Pos0 Pos1 Pos2 Total0 Total1 Total2
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| 3 | 1 7 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 4.189300e-03 -2.973736e-03 0.000000e+00
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| 4 | 2 6 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -1.069336e-03 -6.432617e-03 0.000000e+00
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| 5 | 3 5 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 3.676690e-05 1.179070e-02 0.000000e+00
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| 6 | 4 4 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -4.320000e-08 -1.333015e-02 0.000000e+00
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