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length_common.pdb@ 16c6f7

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Last change on this file since 16c6f7 was 16c6f7, checked in by Frederik Heber <heber@…>, 8 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

Rev	Line
[16c6f7]	1	REMARK created by molecuilder on Fri Oct 21 00:49:47 2016, time step 0
	2	ATOM 1 O01 0non 01 5.099 5.000 5.308 0.00 0.00 O 0
	3	ATOM 2 H01 0non 01 5.655 5.000 4.884 0.00 0.00 H 0
	4	ATOM 3 H02 0non 01 4.345 5.000 4.734 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 00:49:48 2016, time step 0
	10	ATOM 1 O01 0non 01 5.079 5.000 5.323 0.00 0.00 O 0
	11	ATOM 2 H01 0non 01 5.675 5.000 4.869 0.00 0.00 H 0
	12	ATOM 3 H02 0non 01 4.325 5.000 4.749 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 00:49:48 2016, time step 0
	18	ATOM 1 O01 0non 01 5.059 5.000 5.338 0.00 0.00 O 0
	19	ATOM 2 H01 0non 01 5.695 5.000 4.854 0.00 0.00 H 0
	20	ATOM 3 H02 0non 01 4.305 5.000 4.764 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 00:49:48 2016, time step 0
	26	ATOM 1 O01 0non 01 5.039 5.000 5.353 0.00 0.00 O 0
	27	ATOM 2 H01 0non 01 5.715 5.000 4.839 0.00 0.00 H 0
	28	ATOM 3 H02 0non 01 4.285 5.000 4.779 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 00:49:48 2016, time step 0
	34	ATOM 1 O01 0non 01 5.019 5.000 5.369 0.00 0.00 O 0
	35	ATOM 2 H01 0non 01 5.735 5.000 4.823 0.00 0.00 H 0
	36	ATOM 3 H02 0non 01 4.265 5.000 4.795 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 00:49:48 2016, time step 0
	42	ATOM 1 O01 0non 01 4.999 5.000 5.384 0.00 0.00 O 0
	43	ATOM 2 H01 0non 01 5.755 5.000 4.808 0.00 0.00 H 0
	44	ATOM 3 H02 0non 01 4.245 5.000 4.810 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 00:49:48 2016, time step 0
	50	ATOM 1 O01 0non 01 4.979 5.000 5.399 0.00 0.00 O 0
	51	ATOM 2 H01 0non 01 5.775 5.000 4.793 0.00 0.00 H 0
	52	ATOM 3 H02 0non 01 4.225 5.000 4.825 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 00:49:49 2016, time step 0
	58	ATOM 1 O01 0non 01 4.959 5.000 5.414 0.00 0.00 O 0
	59	ATOM 2 H01 0non 01 5.795 5.000 4.778 0.00 0.00 H 0
	60	ATOM 3 H02 0non 01 4.205 5.000 4.840 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 00:49:49 2016, time step 0
	66	ATOM 1 O01 0non 01 4.939 5.000 5.429 0.00 0.00 O 0
	67	ATOM 2 H01 0non 01 5.815 5.000 4.763 0.00 0.00 H 0
	68	ATOM 3 H02 0non 01 4.185 5.000 4.855 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 00:49:49 2016, time step 0
	74	ATOM 1 O01 0non 01 4.919 5.000 5.444 0.00 0.00 O 0
	75	ATOM 2 H01 0non 01 5.835 5.000 4.748 0.00 0.00 H 0
	76	ATOM 3 H02 0non 01 4.165 5.000 4.870 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 00:49:49 2016, time step 0
	82	ATOM 1 O01 0non 01 4.900 5.000 5.459 0.00 0.00 O 0
	83	ATOM 2 H01 0non 01 5.854 5.000 4.733 0.00 0.00 H 0
	84	ATOM 3 H02 0non 01 4.146 5.000 4.885 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/length_common.pdb@ 16c6f7

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