Context Navigation

torsion_common.pdb@ 8e9217

Visit:

Action_Thermostats Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps

Last change on this file since 8e9217 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: 48.0 KB

Rev	Line
[16c6f7]	1	REMARK created by molecuilder on Thu Oct 20 23:59:02 2016, time step 0
	2	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	3	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	4	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	5	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	6	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	7	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	8	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	9	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	10	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	11	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	12	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	13	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	14	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	15	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	16	CONECT 1 13 3 4 2
	17	CONECT 2 1 5 6 11
	18	CONECT 3 1
	19	CONECT 4 1
	20	CONECT 5 2
	21	CONECT 6 2
	22	CONECT 7 12
	23	CONECT 8 12
	24	CONECT 9 11
	25	CONECT 10 11
	26	CONECT 11 2 9 10 12
	27	CONECT 12 7 8 11 14
	28	CONECT 13 1
	29	CONECT 14 12
	30	END
	31	REMARK created by molecuilder on Thu Oct 20 23:59:02 2016, time step 0
	32	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	33	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	34	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	35	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	36	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	37	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	38	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	39	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	40	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	41	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	42	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	43	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	44	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	45	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	46	CONECT 1 13 3 4 2
	47	CONECT 2 1 5 6 11
	48	CONECT 3 1
	49	CONECT 4 1
	50	CONECT 5 2
	51	CONECT 6 2
	52	CONECT 7 12
	53	CONECT 8 12
	54	CONECT 9 11
	55	CONECT 10 11
	56	CONECT 11 2 9 10 12
	57	CONECT 12 7 8 11 14
	58	CONECT 13 1
	59	CONECT 14 12
	60	END
	61	REMARK created by molecuilder on Thu Oct 20 23:59:02 2016, time step 0
	62	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	63	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	64	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	65	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	66	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	67	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	68	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	69	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	70	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	71	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	72	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	73	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	74	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	75	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	76	CONECT 1 13 3 4 2
	77	CONECT 2 1 5 6 11
	78	CONECT 3 1
	79	CONECT 4 1
	80	CONECT 5 2
	81	CONECT 6 2
	82	CONECT 7 12
	83	CONECT 8 12
	84	CONECT 9 11
	85	CONECT 10 11
	86	CONECT 11 2 9 10 12
	87	CONECT 12 7 8 11 14
	88	CONECT 13 1
	89	CONECT 14 12
	90	END
	91	REMARK created by molecuilder on Thu Oct 20 23:59:02 2016, time step 0
	92	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	93	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	94	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	95	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	96	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	97	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	98	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	99	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	100	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	101	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	102	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	103	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	104	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	105	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	106	CONECT 1 13 3 4 2
	107	CONECT 2 1 5 6 11
	108	CONECT 3 1
	109	CONECT 4 1
	110	CONECT 5 2
	111	CONECT 6 2
	112	CONECT 7 12
	113	CONECT 8 12
	114	CONECT 9 11
	115	CONECT 10 11
	116	CONECT 11 2 9 10 12
	117	CONECT 12 7 8 11 14
	118	CONECT 13 1
	119	CONECT 14 12
	120	END
	121	REMARK created by molecuilder on Thu Oct 20 23:59:02 2016, time step 0
	122	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	123	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	124	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	125	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	126	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	127	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	128	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	129	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	130	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	131	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	132	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	133	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	134	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	135	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	136	CONECT 1 13 3 4 2
	137	CONECT 2 1 5 6 11
	138	CONECT 3 1
	139	CONECT 4 1
	140	CONECT 5 2
	141	CONECT 6 2
	142	CONECT 7 12
	143	CONECT 8 12
	144	CONECT 9 11
	145	CONECT 10 11
	146	CONECT 11 2 9 10 12
	147	CONECT 12 7 8 11 14
	148	CONECT 13 1
	149	CONECT 14 12
	150	END
	151	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
	152	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	153	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	154	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	155	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	156	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	157	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	158	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	159	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	160	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	161	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	162	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	163	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	164	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	165	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	166	CONECT 1 13 3 4 2
	167	CONECT 2 1 5 6 11
	168	CONECT 3 1
	169	CONECT 4 1
	170	CONECT 5 2
	171	CONECT 6 2
	172	CONECT 7 12
	173	CONECT 8 12
	174	CONECT 9 11
	175	CONECT 10 11
	176	CONECT 11 2 9 10 12
	177	CONECT 12 7 8 11 14
	178	CONECT 13 1
	179	CONECT 14 12
	180	END
	181	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
	182	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	183	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	184	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	185	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	186	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	187	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	188	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	189	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	190	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	191	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	192	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	193	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	194	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	195	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	196	CONECT 1 13 3 4 2
	197	CONECT 2 1 5 6 11
	198	CONECT 3 1
	199	CONECT 4 1
	200	CONECT 5 2
	201	CONECT 6 2
	202	CONECT 7 12
	203	CONECT 8 12
	204	CONECT 9 11
	205	CONECT 10 11
	206	CONECT 11 2 9 10 12
	207	CONECT 12 7 8 11 14
	208	CONECT 13 1
	209	CONECT 14 12
	210	END
	211	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
	212	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	213	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	214	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	215	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	216	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	217	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	218	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	219	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	220	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	221	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	222	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	223	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	224	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	225	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	226	CONECT 1 13 3 4 2
	227	CONECT 2 1 5 6 11
	228	CONECT 3 1
	229	CONECT 4 1
	230	CONECT 5 2
	231	CONECT 6 2
	232	CONECT 7 12
	233	CONECT 8 12
	234	CONECT 9 11
	235	CONECT 10 11
	236	CONECT 11 2 9 10 12
	237	CONECT 12 7 8 11 14
	238	CONECT 13 1
	239	CONECT 14 12
	240	END
	241	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
	242	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	243	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	244	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	245	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	246	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	247	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	248	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	249	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	250	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	251	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	252	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	253	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	254	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	255	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	256	CONECT 1 13 3 4 2
	257	CONECT 2 1 5 6 11
	258	CONECT 3 1
	259	CONECT 4 1
	260	CONECT 5 2
	261	CONECT 6 2
	262	CONECT 7 12
	263	CONECT 8 12
	264	CONECT 9 11
	265	CONECT 10 11
	266	CONECT 11 2 9 10 12
	267	CONECT 12 7 8 11 14
	268	CONECT 13 1
	269	CONECT 14 12
	270	END
	271	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
	272	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	273	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	274	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	275	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	276	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	277	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	278	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	279	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	280	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	281	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	282	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	283	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	284	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	285	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	286	CONECT 1 13 3 4 2
	287	CONECT 2 1 5 6 11
	288	CONECT 3 1
	289	CONECT 4 1
	290	CONECT 5 2
	291	CONECT 6 2
	292	CONECT 7 12
	293	CONECT 8 12
	294	CONECT 9 11
	295	CONECT 10 11
	296	CONECT 11 2 9 10 12
	297	CONECT 12 7 8 11 14
	298	CONECT 13 1
	299	CONECT 14 12
	300	END
	301	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
	302	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	303	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	304	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	305	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	306	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	307	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	308	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	309	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	310	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	311	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	312	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	313	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	314	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	315	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	316	CONECT 1 13 3 4 2
	317	CONECT 2 1 5 6 11
	318	CONECT 3 1
	319	CONECT 4 1
	320	CONECT 5 2
	321	CONECT 6 2
	322	CONECT 7 12
	323	CONECT 8 12
	324	CONECT 9 11
	325	CONECT 10 11
	326	CONECT 11 2 9 10 12
	327	CONECT 12 7 8 11 14
	328	CONECT 13 1
	329	CONECT 14 12
	330	END
	331	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
	332	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	333	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	334	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	335	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	336	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	337	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	338	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	339	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	340	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	341	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	342	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	343	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	344	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	345	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	346	CONECT 1 13 3 4 2
	347	CONECT 2 1 5 6 11
	348	CONECT 3 1
	349	CONECT 4 1
	350	CONECT 5 2
	351	CONECT 6 2
	352	CONECT 7 12
	353	CONECT 8 12
	354	CONECT 9 11
	355	CONECT 10 11
	356	CONECT 11 2 9 10 12
	357	CONECT 12 7 8 11 14
	358	CONECT 13 1
	359	CONECT 14 12
	360	END
	361	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
	362	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	363	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	364	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	365	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	366	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	367	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	368	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	369	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	370	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	371	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	372	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	373	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	374	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	375	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	376	CONECT 1 13 3 4 2
	377	CONECT 2 1 5 6 11
	378	CONECT 3 1
	379	CONECT 4 1
	380	CONECT 5 2
	381	CONECT 6 2
	382	CONECT 7 12
	383	CONECT 8 12
	384	CONECT 9 11
	385	CONECT 10 11
	386	CONECT 11 2 9 10 12
	387	CONECT 12 7 8 11 14
	388	CONECT 13 1
	389	CONECT 14 12
	390	END
	391	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
	392	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	393	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	394	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	395	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	396	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	397	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	398	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	399	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	400	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	401	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	402	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	403	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	404	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	405	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	406	CONECT 1 13 3 4 2
	407	CONECT 2 1 5 6 11
	408	CONECT 3 1
	409	CONECT 4 1
	410	CONECT 5 2
	411	CONECT 6 2
	412	CONECT 7 12
	413	CONECT 8 12
	414	CONECT 9 11
	415	CONECT 10 11
	416	CONECT 11 2 9 10 12
	417	CONECT 12 7 8 11 14
	418	CONECT 13 1
	419	CONECT 14 12
	420	END
	421	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
	422	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	423	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	424	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	425	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	426	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	427	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	428	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	429	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	430	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	431	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	432	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	433	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	434	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	435	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	436	CONECT 1 13 3 4 2
	437	CONECT 2 1 5 6 11
	438	CONECT 3 1
	439	CONECT 4 1
	440	CONECT 5 2
	441	CONECT 6 2
	442	CONECT 7 12
	443	CONECT 8 12
	444	CONECT 9 11
	445	CONECT 10 11
	446	CONECT 11 2 9 10 12
	447	CONECT 12 7 8 11 14
	448	CONECT 13 1
	449	CONECT 14 12
	450	END
	451	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
	452	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	453	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	454	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	455	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	456	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	457	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	458	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	459	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	460	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	461	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	462	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	463	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	464	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	465	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	466	CONECT 1 13 3 4 2
	467	CONECT 2 1 5 6 11
	468	CONECT 3 1
	469	CONECT 4 1
	470	CONECT 5 2
	471	CONECT 6 2
	472	CONECT 7 12
	473	CONECT 8 12
	474	CONECT 9 11
	475	CONECT 10 11
	476	CONECT 11 2 9 10 12
	477	CONECT 12 7 8 11 14
	478	CONECT 13 1
	479	CONECT 14 12
	480	END
	481	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
	482	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	483	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	484	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	485	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	486	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	487	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	488	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	489	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	490	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	491	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	492	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	493	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	494	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	495	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	496	CONECT 1 13 3 4 2
	497	CONECT 2 1 5 6 11
	498	CONECT 3 1
	499	CONECT 4 1
	500	CONECT 5 2
	501	CONECT 6 2
	502	CONECT 7 12
	503	CONECT 8 12
	504	CONECT 9 11
	505	CONECT 10 11
	506	CONECT 11 2 9 10 12
	507	CONECT 12 7 8 11 14
	508	CONECT 13 1
	509	CONECT 14 12
	510	END
	511	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
	512	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	513	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	514	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	515	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	516	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	517	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	518	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	519	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	520	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	521	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	522	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	523	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	524	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	525	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	526	CONECT 1 13 3 4 2
	527	CONECT 2 1 5 6 11
	528	CONECT 3 1
	529	CONECT 4 1
	530	CONECT 5 2
	531	CONECT 6 2
	532	CONECT 7 12
	533	CONECT 8 12
	534	CONECT 9 11
	535	CONECT 10 11
	536	CONECT 11 2 9 10 12
	537	CONECT 12 7 8 11 14
	538	CONECT 13 1
	539	CONECT 14 12
	540	END
	541	REMARK created by molecuilder on Thu Oct 20 23:59:05 2016, time step 0
	542	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	543	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	544	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	545	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	546	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	547	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	548	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	549	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	550	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	551	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	552	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	553	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	554	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	555	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	556	CONECT 1 13 3 4 2
	557	CONECT 2 1 5 6 11
	558	CONECT 3 1
	559	CONECT 4 1
	560	CONECT 5 2
	561	CONECT 6 2
	562	CONECT 7 12
	563	CONECT 8 12
	564	CONECT 9 11
	565	CONECT 10 11
	566	CONECT 11 2 9 10 12
	567	CONECT 12 7 8 11 14
	568	CONECT 13 1
	569	CONECT 14 12
	570	END
	571	REMARK created by molecuilder on Thu Oct 20 23:59:05 2016, time step 0
	572	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	573	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	574	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	575	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	576	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	577	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	578	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	579	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	580	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	581	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	582	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	583	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	584	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	585	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	586	CONECT 1 13 3 4 2
	587	CONECT 2 1 5 6 11
	588	CONECT 3 1
	589	CONECT 4 1
	590	CONECT 5 2
	591	CONECT 6 2
	592	CONECT 7 12
	593	CONECT 8 12
	594	CONECT 9 11
	595	CONECT 10 11
	596	CONECT 11 2 9 10 12
	597	CONECT 12 7 8 11 14
	598	CONECT 13 1
	599	CONECT 14 12
	600	END
	601	REMARK created by molecuilder on Thu Oct 20 23:59:05 2016, time step 0
	602	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
	603	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
	604	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
	605	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
	606	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
	607	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
	608	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
	609	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
	610	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
	611	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
	612	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
	613	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
	614	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
	615	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
	616	CONECT 1 13 3 4 2
	617	CONECT 2 1 5 6 11
	618	CONECT 3 1
	619	CONECT 4 1
	620	CONECT 5 2
	621	CONECT 6 2
	622	CONECT 7 12
	623	CONECT 8 12
	624	CONECT 9 11
	625	CONECT 10 11
	626	CONECT 11 2 9 10 12
	627	CONECT 12 7 8 11 14
	628	CONECT 13 1
	629	CONECT 14 12
	630	END

Note: See TracBrowser for help on using the repository browser.

Context Navigation

source: tests/regression/Potential/FitPotential/pre/torsion_common.pdb@ 8e9217

Download in other formats: