source: tests/regression/Molecules/BondFile/post/test.pdb@ eaf08f

Fix_FitPartialCharges
Last change on this file since eaf08f was afa9d8, checked in by Frederik Heber <heber@…>, 14 years ago

TESTFIX: Fixed regression tests Molecules/BondFile and Tesselation/BigNonConvex again.

  • Molecules/BondFile: replaced result file with new one as the only difference are interchanged ids (and the new ones are more sensible anyway).
  • Tesselation/BigNonConvex: same here for the same reason.
  • removed XFAILs from both.
  • Property mode set to 100644
File size: 1.8 KB
RevLine 
[afa9d8]1REMARK created by molecuilder on Fri Dec 23 11:21:34 2011, time step 0
[0cbad2]2ATOM 1 H01 0tes 01 9.782 2.646 2.646 0.00 0.00 H 0
3ATOM 2 H02 0tes 01 9.782 2.646 4.426 0.00 0.00 H 0
4ATOM 3 H03 0tes 01 10.672 3.905 3.536 0.00 0.00 H 0
5ATOM 4 H04 0tes 01 8.533 4.788 2.646 0.00 0.00 H 0
6ATOM 5 H05 0tes 01 8.533 4.788 4.426 0.00 0.00 H 0
7ATOM 6 H06 0tes 01 6.394 3.905 3.536 0.00 0.00 H 0
8ATOM 7 H07 0tes 01 7.284 2.646 2.646 0.00 0.00 H 0
9ATOM 8 H08 0tes 01 7.284 2.646 4.426 0.00 0.00 H 0
10ATOM 9 C01 0tes 01 9.782 3.275 3.536 0.00 0.00 C 0
11ATOM 10 C02 0tes 01 8.533 4.159 3.536 0.00 0.00 C 0
12ATOM 11 C03 0tes 01 7.284 3.275 3.536 0.00 0.00 C 0
[afa9d8]13CONECT 1 2 4 5 6
14CONECT 2 1 3 7 8
15CONECT 3 2 9 10 11
16CONECT 4 1
17CONECT 5 1
18CONECT 6 1
19CONECT 7 2
20CONECT 8 2
21CONECT 9 3
22CONECT 10 3
23CONECT 11 3
[0cbad2]24END
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