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watermulti_Y.xyz

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stable v1.7.0

Last change on this file was a8ae6d, checked in by Frederik Heber <heber@…>, 14 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: 4.1 KB

Rev	Line
[4b8630]	1	3
[a8ae6d]	2	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 0
	3	O 5 5 5
	4	H 5.759 5 5.504
	5	H 5.759 5 4.496
[4b8630]	6
	7	3
[a8ae6d]	8	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 1
	9	O 5.005 5 4.971
	10	H 5.546 5 5.704
	11	H 5.89 5 4.757
[4b8630]	12
	13	3
[a8ae6d]	14	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 2
	15	O 5.011 5 4.958
	16	H 5.417 5 5.773
	17	H 5.92 5 4.901
[4b8630]	18
	19	3
[a8ae6d]	20	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 3
	21	O 5.019 5 4.946
	22	H 5.278 5 5.819
	23	H 5.925 5 5.048
[4b8630]	24
	25	3
[a8ae6d]	26	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 4
	27	O 5.029 5 4.936
	28	H 5.133 5 5.84
	29	H 5.904 5 5.193
[4b8630]	30
	31	3
[a8ae6d]	32	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 5
	33	O 5.041 5 4.927
	34	H 4.987 5 5.836
	35	H 5.858 5 5.333
[4b8630]	36
	37	3
[a8ae6d]	38	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 6
	39	O 5.054 5 4.921
	40	H 4.843 5 5.807
	41	H 5.789 5 5.462
[4b8630]	42
	43	3
[a8ae6d]	44	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 7
	45	O 5.068 5 4.917
	46	H 4.707 5 5.753
	47	H 5.698 5 5.578
[4b8630]	48
	49	3
[a8ae6d]	50	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 8
	51	O 5.083 5 4.916
	52	H 4.582 5 5.676
	53	H 5.588 5 5.676
[4b8630]	54
	55	3
[a8ae6d]	56	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 9
	57	O 5.098 5 4.917
	58	H 4.472 5 5.579
	59	H 5.463 5 5.753
[4b8630]	60
	61	3
[a8ae6d]	62	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 10
	63	O 5.112 5 4.921
	64	H 4.381 5 5.464
	65	H 5.327 5 5.807
[4b8630]	66
	67	3
[a8ae6d]	68	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 11
	69	O 5.125 5 4.927
	70	H 4.311 5 5.335
	71	H 5.183 5 5.837
[4b8630]	72
	73	3
[a8ae6d]	74	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 12
	75	O 5.137 5 4.935
	76	H 4.265 5 5.196
	77	H 5.036 5 5.842
[4b8630]	78
	79	3
[a8ae6d]	80	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 13
	81	O 5.148 5 4.945
	82	H 4.243 5 5.051
	83	H 4.891 5 5.821
[4b8630]	84
	85	3
[a8ae6d]	86	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 14
	87	O 5.157 5 4.957
	88	H 4.247 5 4.904
	89	H 4.751 5 5.775
[4b8630]	90
	91	3
[a8ae6d]	92	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 15
	93	O 5.163 5 4.97
	94	H 4.276 5 4.76
	95	H 4.621 5 5.706
[4b8630]	96
	97	3
[a8ae6d]	98	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 16
	99	O 5.167 5 4.984
	100	H 4.33 5 4.623
	101	H 4.505 5 5.615
[4b8630]	102
	103	3
[a8ae6d]	104	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 17
	105	O 5.168 5 4.999
	106	H 4.407 5 4.498
	107	H 4.407 5 5.505
[4b8630]	108
	109	3
[a8ae6d]	110	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 18
	111	O 5.167 5 5.014
	112	H 4.504 5 4.388
	113	H 4.329 5 5.38
[4b8630]	114
	115	3
[a8ae6d]	116	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 19
	117	O 5.163 5 5.028
	118	H 4.619 5 4.297
	119	H 4.274 5 5.243
[4b8630]	120
	121	3
[a8ae6d]	122	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 20
	123	O 5.157 5 5.041
	124	H 4.748 5 4.227
	125	H 4.244 5 5.099
[4b8630]	126
	127	3
[a8ae6d]	128	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 21
	129	O 5.149 5 5.053
	130	H 4.887 5 4.181
	131	H 4.239 5 4.952
[4b8630]	132
	133	3
[a8ae6d]	134	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 22
	135	O 5.139 5 5.064
	136	H 5.032 5 4.159
	137	H 4.26 5 4.806
[4b8630]	138
	139	3
[a8ae6d]	140	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 23
	141	O 5.127 5 5.073
	142	H 5.179 5 4.163
	143	H 4.306 5 4.666
[4b8630]	144
	145	3
[a8ae6d]	146	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 24
	147	O 5.114 5 5.079
	148	H 5.323 5 4.192
	149	H 4.376 5 4.536
[4b8630]	150
	151	3
[a8ae6d]	152	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 25
	153	O 5.1 5 5.083
	154	H 5.46 5 4.246
	155	H 4.467 5 4.42
[4b8630]	156
	157	3
[a8ae6d]	158	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 26
	159	O 5.085 5 5.084
	160	H 5.585 5 4.323
	161	H 4.577 5 4.322
[4b8630]	162
	163	3
[a8ae6d]	164	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 27
	165	O 5.07 5 5.083
	166	H 5.695 5 4.42
	167	H 4.702 5 4.244
[4b8630]	168
	169	3
[a8ae6d]	170	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 28
	171	O 5.056 5 5.079
	172	H 5.786 5 4.535
	173	H 4.839 5 4.189
[4b8630]	174
	175	3
[a8ae6d]	176	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 29
	177	O 5.043 5 5.073
	178	H 5.856 5 4.664
	179	H 4.983 5 4.159
[4b8630]	180
	181	3
[a8ae6d]	182	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 30
	183	O 5.031 5 5.065
	184	H 5.902 5 4.803
	185	H 5.13 5 4.154
[4b8630]	186
	187	3
[a8ae6d]	188	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 31
	189	O 5.02 5 5.055
	190	H 5.924 5 4.948
	191	H 5.276 5 4.175
[4b8630]	192
	193	3
[a8ae6d]	194	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 32
	195	O 5.011 5 5.043
	196	H 5.92 5 5.094
	197	H 5.416 5 4.221
[4b8630]	198
	199	3
[a8ae6d]	200	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 33
	201	O 5.005 5 5.03
	202	H 5.891 5 5.238
	203	H 5.546 5 4.29
[4b8630]	204
	205	3
[a8ae6d]	206	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 34
	207	O 5.001 5 5.016
	208	H 5.837 5 5.374
	209	H 5.662 5 4.381
[4b8630]	210
	211	3
[a8ae6d]	212	Created by molecuilder on Mon Jan 9 18:21:30 2012, time step 35
	213	O 5 5 5.001
	214	H 5.761 5 5.499
	215	H 5.761 5 4.491

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source: tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz

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