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watermulti_X.pdb

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Candidate_v1.6.1

Last change on this file was a8ae6d, checked in by Frederik Heber <heber@…>, 13 years ago

TESTFIX: Separated regression test Analysis/DipoleAngularCorrelation.

now parts explicitly tests whether periodic boundaries are working correctly while the other has molecules entirely within its domain and boundary conditions are of no importance.

Property mode set to 100644

File size: 13.2 KB

Rev	Line
[a8ae6d]	1	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 0
	2	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	3	ATOM 2 H01 0wat 01 0.759 0.000 0.504 0.00 0.00 H 0
	4	ATOM 3 H02 0wat 01 0.759 0.000 -0.504 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 Sat Feb 12 16:48:42 2011, time step 1
	10	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	11	ATOM 2 H01 0wat 01 0.759 0.088 0.496 0.00 0.00 H 0
	12	ATOM 3 H02 0wat 01 0.759 -0.088 -0.496 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 Sat Feb 12 16:48:42 2011, time step 2
	18	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	19	ATOM 2 H01 0wat 01 0.759 0.173 0.473 0.00 0.00 H 0
	20	ATOM 3 H02 0wat 01 0.759 -0.173 -0.473 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 Sat Feb 12 16:48:42 2011, time step 3
	26	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	27	ATOM 2 H01 0wat 01 0.759 0.253 0.436 0.00 0.00 H 0
	28	ATOM 3 H02 0wat 01 0.759 -0.253 -0.436 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 Sat Feb 12 16:48:42 2011, time step 4
	34	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	35	ATOM 2 H01 0wat 01 0.759 0.325 0.385 0.00 0.00 H 0
	36	ATOM 3 H02 0wat 01 0.759 -0.325 -0.385 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 Sat Feb 12 16:48:42 2011, time step 5
	42	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	43	ATOM 2 H01 0wat 01 0.759 0.387 0.323 0.00 0.00 H 0
	44	ATOM 3 H02 0wat 01 0.759 -0.387 -0.323 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 Sat Feb 12 16:48:42 2011, time step 6
	50	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	51	ATOM 2 H01 0wat 01 0.759 0.437 0.251 0.00 0.00 H 0
	52	ATOM 3 H02 0wat 01 0.759 -0.437 -0.251 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 Sat Feb 12 16:48:42 2011, time step 7
	58	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	59	ATOM 2 H01 0wat 01 0.759 0.474 0.171 0.00 0.00 H 0
	60	ATOM 3 H02 0wat 01 0.759 -0.474 -0.171 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 Sat Feb 12 16:48:42 2011, time step 8
	66	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	67	ATOM 2 H01 0wat 01 0.759 0.496 0.086 0.00 0.00 H 0
	68	ATOM 3 H02 0wat 01 0.759 -0.496 -0.086 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 Sat Feb 12 16:48:42 2011, time step 9
	74	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	75	ATOM 2 H01 0wat 01 0.759 0.503 -0.001 0.00 0.00 H 0
	76	ATOM 3 H02 0wat 01 0.759 -0.503 0.001 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 Sat Feb 12 16:48:42 2011, time step 10
	82	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	83	ATOM 2 H01 0wat 01 0.759 0.495 -0.088 0.00 0.00 H 0
	84	ATOM 3 H02 0wat 01 0.759 -0.495 0.088 0.00 0.00 H 0
	85	CONECT 1 2 3
	86	CONECT 2 1
	87	CONECT 3 1
	88	END
	89	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 11
	90	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	91	ATOM 2 H01 0wat 01 0.759 0.472 -0.173 0.00 0.00 H 0
	92	ATOM 3 H02 0wat 01 0.759 -0.472 0.173 0.00 0.00 H 0
	93	CONECT 1 2 3
	94	CONECT 2 1
	95	CONECT 3 1
	96	END
	97	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 12
	98	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	99	ATOM 2 H01 0wat 01 0.759 0.435 -0.252 0.00 0.00 H 0
	100	ATOM 3 H02 0wat 01 0.759 -0.435 0.252 0.00 0.00 H 0
	101	CONECT 1 2 3
	102	CONECT 2 1
	103	CONECT 3 1
	104	END
	105	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 13
	106	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	107	ATOM 2 H01 0wat 01 0.759 0.385 -0.324 0.00 0.00 H 0
	108	ATOM 3 H02 0wat 01 0.759 -0.385 0.324 0.00 0.00 H 0
	109	CONECT 1 2 3
	110	CONECT 2 1
	111	CONECT 3 1
	112	END
	113	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 14
	114	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	115	ATOM 2 H01 0wat 01 0.759 0.323 -0.386 0.00 0.00 H 0
	116	ATOM 3 H02 0wat 01 0.759 -0.323 0.386 0.00 0.00 H 0
	117	CONECT 1 2 3
	118	CONECT 2 1
	119	CONECT 3 1
	120	END
	121	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 15
	122	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	123	ATOM 2 H01 0wat 01 0.759 0.251 -0.436 0.00 0.00 H 0
	124	ATOM 3 H02 0wat 01 0.759 -0.251 0.436 0.00 0.00 H 0
	125	CONECT 1 2 3
	126	CONECT 2 1
	127	CONECT 3 1
	128	END
	129	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 16
	130	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	131	ATOM 2 H01 0wat 01 0.759 0.171 -0.473 0.00 0.00 H 0
	132	ATOM 3 H02 0wat 01 0.759 -0.171 0.473 0.00 0.00 H 0
	133	CONECT 1 2 3
	134	CONECT 2 1
	135	CONECT 3 1
	136	END
	137	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 17
	138	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	139	ATOM 2 H01 0wat 01 0.759 0.086 -0.496 0.00 0.00 H 0
	140	ATOM 3 H02 0wat 01 0.759 -0.086 0.496 0.00 0.00 H 0
	141	CONECT 1 2 3
	142	CONECT 2 1
	143	CONECT 3 1
	144	END
	145	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 18
	146	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	147	ATOM 2 H01 0wat 01 0.759 -0.001 -0.503 0.00 0.00 H 0
	148	ATOM 3 H02 0wat 01 0.759 0.001 0.503 0.00 0.00 H 0
	149	CONECT 1 2 3
	150	CONECT 2 1
	151	CONECT 3 1
	152	END
	153	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 19
	154	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	155	ATOM 2 H01 0wat 01 0.759 -0.088 -0.495 0.00 0.00 H 0
	156	ATOM 3 H02 0wat 01 0.759 0.088 0.495 0.00 0.00 H 0
	157	CONECT 1 2 3
	158	CONECT 2 1
	159	CONECT 3 1
	160	END
	161	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 20
	162	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	163	ATOM 2 H01 0wat 01 0.759 -0.173 -0.472 0.00 0.00 H 0
	164	ATOM 3 H02 0wat 01 0.759 0.173 0.472 0.00 0.00 H 0
	165	CONECT 1 2 3
	166	CONECT 2 1
	167	CONECT 3 1
	168	END
	169	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 21
	170	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	171	ATOM 2 H01 0wat 01 0.759 -0.252 -0.435 0.00 0.00 H 0
	172	ATOM 3 H02 0wat 01 0.759 0.252 0.435 0.00 0.00 H 0
	173	CONECT 1 2 3
	174	CONECT 2 1
	175	CONECT 3 1
	176	END
	177	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 22
	178	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	179	ATOM 2 H01 0wat 01 0.759 -0.324 -0.385 0.00 0.00 H 0
	180	ATOM 3 H02 0wat 01 0.759 0.324 0.385 0.00 0.00 H 0
	181	CONECT 1 2 3
	182	CONECT 2 1
	183	CONECT 3 1
	184	END
	185	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 23
	186	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	187	ATOM 2 H01 0wat 01 0.759 -0.386 -0.323 0.00 0.00 H 0
	188	ATOM 3 H02 0wat 01 0.759 0.386 0.323 0.00 0.00 H 0
	189	CONECT 1 2 3
	190	CONECT 2 1
	191	CONECT 3 1
	192	END
	193	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 24
	194	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	195	ATOM 2 H01 0wat 01 0.759 -0.436 -0.251 0.00 0.00 H 0
	196	ATOM 3 H02 0wat 01 0.759 0.436 0.251 0.00 0.00 H 0
	197	CONECT 1 2 3
	198	CONECT 2 1
	199	CONECT 3 1
	200	END
	201	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 25
	202	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	203	ATOM 2 H01 0wat 01 0.759 -0.473 -0.171 0.00 0.00 H 0
	204	ATOM 3 H02 0wat 01 0.759 0.473 0.171 0.00 0.00 H 0
	205	CONECT 1 2 3
	206	CONECT 2 1
	207	CONECT 3 1
	208	END
	209	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 26
	210	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	211	ATOM 2 H01 0wat 01 0.759 -0.496 -0.086 0.00 0.00 H 0
	212	ATOM 3 H02 0wat 01 0.759 0.496 0.086 0.00 0.00 H 0
	213	CONECT 1 2 3
	214	CONECT 2 1
	215	CONECT 3 1
	216	END
	217	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 27
	218	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	219	ATOM 2 H01 0wat 01 0.759 -0.503 0.001 0.00 0.00 H 0
	220	ATOM 3 H02 0wat 01 0.759 0.503 -0.001 0.00 0.00 H 0
	221	CONECT 1 2 3
	222	CONECT 2 1
	223	CONECT 3 1
	224	END
	225	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 28
	226	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	227	ATOM 2 H01 0wat 01 0.759 -0.495 0.088 0.00 0.00 H 0
	228	ATOM 3 H02 0wat 01 0.759 0.495 -0.088 0.00 0.00 H 0
	229	CONECT 1 2 3
	230	CONECT 2 1
	231	CONECT 3 1
	232	END
	233	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 29
	234	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	235	ATOM 2 H01 0wat 01 0.759 -0.472 0.173 0.00 0.00 H 0
	236	ATOM 3 H02 0wat 01 0.759 0.472 -0.173 0.00 0.00 H 0
	237	CONECT 1 2 3
	238	CONECT 2 1
	239	CONECT 3 1
	240	END
	241	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 30
	242	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	243	ATOM 2 H01 0wat 01 0.759 -0.435 0.252 0.00 0.00 H 0
	244	ATOM 3 H02 0wat 01 0.759 0.435 -0.252 0.00 0.00 H 0
	245	CONECT 1 2 3
	246	CONECT 2 1
	247	CONECT 3 1
	248	END
	249	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 31
	250	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	251	ATOM 2 H01 0wat 01 0.759 -0.385 0.324 0.00 0.00 H 0
	252	ATOM 3 H02 0wat 01 0.759 0.385 -0.324 0.00 0.00 H 0
	253	CONECT 1 2 3
	254	CONECT 2 1
	255	CONECT 3 1
	256	END
	257	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 32
	258	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	259	ATOM 2 H01 0wat 01 0.759 -0.323 0.386 0.00 0.00 H 0
	260	ATOM 3 H02 0wat 01 0.759 0.323 -0.386 0.00 0.00 H 0
	261	CONECT 1 2 3
	262	CONECT 2 1
	263	CONECT 3 1
	264	END
	265	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 33
	266	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	267	ATOM 2 H01 0wat 01 0.759 -0.251 0.436 0.00 0.00 H 0
	268	ATOM 3 H02 0wat 01 0.759 0.251 -0.436 0.00 0.00 H 0
	269	CONECT 1 2 3
	270	CONECT 2 1
	271	CONECT 3 1
	272	END
	273	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 34
	274	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	275	ATOM 2 H01 0wat 01 0.759 -0.171 0.473 0.00 0.00 H 0
	276	ATOM 3 H02 0wat 01 0.759 0.171 -0.473 0.00 0.00 H 0
	277	CONECT 1 2 3
	278	CONECT 2 1
	279	CONECT 3 1
	280	END
	281	REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 35
	282	ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
	283	ATOM 2 H01 0wat 01 0.759 -0.086 0.496 0.00 0.00 H 0
	284	ATOM 3 H02 0wat 01 0.759 0.086 -0.496 0.00 0.00 H 0
	285	CONECT 1 2 3
	286	CONECT 2 1
	287	CONECT 3 1
	288	END

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source: tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/pre/watermulti_X.pdb

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