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angle_common.pdb@ 1ca493a

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Candidate_v1.7.0 stable

Last change on this file since 1ca493a was 16c6f7, checked in by Frederik Heber <heber@…>, 9 years ago

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

TESTS: added way how to create .dat files for all fitting regression tests.
TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
TESTFIX: needed to slightly modify fitted potential values and charges.

Property mode set to 100644

File size: 6.0 KB

Line
1	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
2	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
3	ATOM 2 H01 0non 01 10.609 10.000 9.657 0.00 0.00 H 0
4	ATOM 3 H02 0non 01 9.391 10.000 9.657 0.00 0.00 H 0
5	CONECT 1 2 3
6	CONECT 2 1
7	CONECT 3 1
8	END
9	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
10	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
11	ATOM 2 H01 0non 01 10.640 10.000 9.684 0.00 0.00 H 0
12	ATOM 3 H02 0non 01 9.360 10.000 9.684 0.00 0.00 H 0
13	CONECT 1 2 3
14	CONECT 2 1
15	CONECT 3 1
16	END
17	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
18	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
19	ATOM 2 H01 0non 01 10.670 10.000 9.713 0.00 0.00 H 0
20	ATOM 3 H02 0non 01 9.330 10.000 9.713 0.00 0.00 H 0
21	CONECT 1 2 3
22	CONECT 2 1
23	CONECT 3 1
24	END
25	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
26	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
27	ATOM 2 H01 0non 01 10.699 10.000 9.743 0.00 0.00 H 0
28	ATOM 3 H02 0non 01 9.301 10.000 9.743 0.00 0.00 H 0
29	CONECT 1 2 3
30	CONECT 2 1
31	CONECT 3 1
32	END
33	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
34	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
35	ATOM 2 H01 0non 01 10.726 10.000 9.774 0.00 0.00 H 0
36	ATOM 3 H02 0non 01 9.274 10.000 9.774 0.00 0.00 H 0
37	CONECT 1 2 3
38	CONECT 2 1
39	CONECT 3 1
40	END
41	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
42	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
43	ATOM 2 H01 0non 01 10.752 10.000 9.806 0.00 0.00 H 0
44	ATOM 3 H02 0non 01 9.248 10.000 9.806 0.00 0.00 H 0
45	CONECT 1 2 3
46	CONECT 2 1
47	CONECT 3 1
48	END
49	REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
50	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
51	ATOM 2 H01 0non 01 10.776 10.000 9.839 0.00 0.00 H 0
52	ATOM 3 H02 0non 01 9.224 10.000 9.839 0.00 0.00 H 0
53	CONECT 1 2 3
54	CONECT 2 1
55	CONECT 3 1
56	END
57	REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
58	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
59	ATOM 2 H01 0non 01 10.799 10.000 9.874 0.00 0.00 H 0
60	ATOM 3 H02 0non 01 9.201 10.000 9.874 0.00 0.00 H 0
61	CONECT 1 2 3
62	CONECT 2 1
63	CONECT 3 1
64	END
65	REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
66	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
67	ATOM 2 H01 0non 01 10.821 10.000 9.909 0.00 0.00 H 0
68	ATOM 3 H02 0non 01 9.179 10.000 9.909 0.00 0.00 H 0
69	CONECT 1 2 3
70	CONECT 2 1
71	CONECT 3 1
72	END
73	REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
74	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
75	ATOM 2 H01 0non 01 10.841 10.000 9.945 0.00 0.00 H 0
76	ATOM 3 H02 0non 01 9.159 10.000 9.945 0.00 0.00 H 0
77	CONECT 1 2 3
78	CONECT 2 1
79	CONECT 3 1
80	END
81	REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
82	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
83	ATOM 2 H01 0non 01 10.859 10.000 9.983 0.00 0.00 H 0
84	ATOM 3 H02 0non 01 9.141 10.000 9.983 0.00 0.00 H 0
85	CONECT 1 2 3
86	CONECT 2 1
87	CONECT 3 1
88	END

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source: tests/regression/Potential/FitPotential/pre/angle_common.pdb@ 1ca493a

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