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watermulti_Y.pdb@ 9511c7

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Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable

Last change on this file since 9511c7 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: 19.7 KB

Line
1	REMARK created by molecuilder on Mon Jan 9 18:20:58 2012, time step 0
2	ATOM 1 O01 0wat 01 5.000 5.000 5.000 0.00 0.00 O 0
3	ATOM 2 H01 0wat 01 5.759 5.000 5.504 0.00 0.00 H 0
4	ATOM 3 H02 0wat 01 5.759 5.000 4.496 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 Mon Jan 9 18:20:58 2012, time step 1
10	ATOM 1 O01 0wat 01 5.005 5.000 4.971 0.00 0.00 O 0
11	ATOM 2 H01 0wat 01 5.546 5.000 5.704 0.00 0.00 H 0
12	ATOM 3 H02 0wat 01 5.890 5.000 4.757 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 Mon Jan 9 18:20:58 2012, time step 2
18	ATOM 1 O01 0wat 01 5.011 5.000 4.958 0.00 0.00 O 0
19	ATOM 2 H01 0wat 01 5.417 5.000 5.773 0.00 0.00 H 0
20	ATOM 3 H02 0wat 01 5.920 5.000 4.901 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 Mon Jan 9 18:20:58 2012, time step 3
26	ATOM 1 O01 0wat 01 5.019 5.000 4.946 0.00 0.00 O 0
27	ATOM 2 H01 0wat 01 5.278 5.000 5.819 0.00 0.00 H 0
28	ATOM 3 H02 0wat 01 5.925 5.000 5.048 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 Mon Jan 9 18:20:58 2012, time step 4
34	ATOM 1 O01 0wat 01 5.029 5.000 4.936 0.00 0.00 O 0
35	ATOM 2 H01 0wat 01 5.133 5.000 5.840 0.00 0.00 H 0
36	ATOM 3 H02 0wat 01 5.904 5.000 5.193 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 Mon Jan 9 18:20:58 2012, time step 5
42	ATOM 1 O01 0wat 01 5.041 5.000 4.927 0.00 0.00 O 0
43	ATOM 2 H01 0wat 01 4.987 5.000 5.836 0.00 0.00 H 0
44	ATOM 3 H02 0wat 01 5.858 5.000 5.333 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 Mon Jan 9 18:20:58 2012, time step 6
50	ATOM 1 O01 0wat 01 5.054 5.000 4.921 0.00 0.00 O 0
51	ATOM 2 H01 0wat 01 4.843 5.000 5.807 0.00 0.00 H 0
52	ATOM 3 H02 0wat 01 5.789 5.000 5.462 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 Mon Jan 9 18:20:58 2012, time step 7
58	ATOM 1 O01 0wat 01 5.068 5.000 4.917 0.00 0.00 O 0
59	ATOM 2 H01 0wat 01 4.707 5.000 5.753 0.00 0.00 H 0
60	ATOM 3 H02 0wat 01 5.698 5.000 5.578 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 Mon Jan 9 18:20:58 2012, time step 8
66	ATOM 1 O01 0wat 01 5.083 5.000 4.916 0.00 0.00 O 0
67	ATOM 2 H01 0wat 01 4.582 5.000 5.676 0.00 0.00 H 0
68	ATOM 3 H02 0wat 01 5.588 5.000 5.676 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 Mon Jan 9 18:20:58 2012, time step 9
74	ATOM 1 O01 0wat 01 5.098 5.000 4.917 0.00 0.00 O 0
75	ATOM 2 H01 0wat 01 4.472 5.000 5.579 0.00 0.00 H 0
76	ATOM 3 H02 0wat 01 5.463 5.000 5.753 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 Mon Jan 9 18:20:58 2012, time step 10
82	ATOM 1 O01 0wat 01 5.112 5.000 4.921 0.00 0.00 O 0
83	ATOM 2 H01 0wat 01 4.381 5.000 5.464 0.00 0.00 H 0
84	ATOM 3 H02 0wat 01 5.327 5.000 5.807 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 Mon Jan 9 18:20:58 2012, time step 11
90	ATOM 1 O01 0wat 01 5.125 5.000 4.927 0.00 0.00 O 0
91	ATOM 2 H01 0wat 01 4.311 5.000 5.335 0.00 0.00 H 0
92	ATOM 3 H02 0wat 01 5.183 5.000 5.837 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 Mon Jan 9 18:20:58 2012, time step 12
98	ATOM 1 O01 0wat 01 5.137 5.000 4.935 0.00 0.00 O 0
99	ATOM 2 H01 0wat 01 4.265 5.000 5.196 0.00 0.00 H 0
100	ATOM 3 H02 0wat 01 5.036 5.000 5.842 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 Mon Jan 9 18:20:58 2012, time step 13
106	ATOM 1 O01 0wat 01 5.148 5.000 4.945 0.00 0.00 O 0
107	ATOM 2 H01 0wat 01 4.243 5.000 5.051 0.00 0.00 H 0
108	ATOM 3 H02 0wat 01 4.891 5.000 5.821 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 Mon Jan 9 18:20:58 2012, time step 14
114	ATOM 1 O01 0wat 01 5.157 5.000 4.957 0.00 0.00 O 0
115	ATOM 2 H01 0wat 01 4.247 5.000 4.904 0.00 0.00 H 0
116	ATOM 3 H02 0wat 01 4.751 5.000 5.775 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 Mon Jan 9 18:20:58 2012, time step 15
122	ATOM 1 O01 0wat 01 5.163 5.000 4.970 0.00 0.00 O 0
123	ATOM 2 H01 0wat 01 4.276 5.000 4.760 0.00 0.00 H 0
124	ATOM 3 H02 0wat 01 4.621 5.000 5.706 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 Mon Jan 9 18:20:58 2012, time step 16
130	ATOM 1 O01 0wat 01 5.167 5.000 4.984 0.00 0.00 O 0
131	ATOM 2 H01 0wat 01 4.330 5.000 4.623 0.00 0.00 H 0
132	ATOM 3 H02 0wat 01 4.505 5.000 5.615 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 Mon Jan 9 18:20:58 2012, time step 17
138	ATOM 1 O01 0wat 01 5.168 5.000 4.999 0.00 0.00 O 0
139	ATOM 2 H01 0wat 01 4.407 5.000 4.498 0.00 0.00 H 0
140	ATOM 3 H02 0wat 01 4.407 5.000 5.505 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 Mon Jan 9 18:20:58 2012, time step 18
146	ATOM 1 O01 0wat 01 5.167 5.000 5.014 0.00 0.00 O 0
147	ATOM 2 H01 0wat 01 4.504 5.000 4.388 0.00 0.00 H 0
148	ATOM 3 H02 0wat 01 4.329 5.000 5.380 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 Mon Jan 9 18:20:58 2012, time step 19
154	ATOM 1 O01 0wat 01 5.163 5.000 5.028 0.00 0.00 O 0
155	ATOM 2 H01 0wat 01 4.619 5.000 4.297 0.00 0.00 H 0
156	ATOM 3 H02 0wat 01 4.274 5.000 5.243 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 Mon Jan 9 18:20:58 2012, time step 20
162	ATOM 1 O01 0wat 01 5.157 5.000 5.041 0.00 0.00 O 0
163	ATOM 2 H01 0wat 01 4.748 5.000 4.227 0.00 0.00 H 0
164	ATOM 3 H02 0wat 01 4.244 5.000 5.099 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 Mon Jan 9 18:20:58 2012, time step 21
170	ATOM 1 O01 0wat 01 5.149 5.000 5.053 0.00 0.00 O 0
171	ATOM 2 H01 0wat 01 4.887 5.000 4.181 0.00 0.00 H 0
172	ATOM 3 H02 0wat 01 4.239 5.000 4.952 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 Mon Jan 9 18:20:58 2012, time step 22
178	ATOM 1 O01 0wat 01 5.139 5.000 5.064 0.00 0.00 O 0
179	ATOM 2 H01 0wat 01 5.032 5.000 4.159 0.00 0.00 H 0
180	ATOM 3 H02 0wat 01 4.260 5.000 4.806 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 Mon Jan 9 18:20:58 2012, time step 23
186	ATOM 1 O01 0wat 01 5.127 5.000 5.073 0.00 0.00 O 0
187	ATOM 2 H01 0wat 01 5.179 5.000 4.163 0.00 0.00 H 0
188	ATOM 3 H02 0wat 01 4.306 5.000 4.666 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 Mon Jan 9 18:20:58 2012, time step 24
194	ATOM 1 O01 0wat 01 5.114 5.000 5.079 0.00 0.00 O 0
195	ATOM 2 H01 0wat 01 5.323 5.000 4.192 0.00 0.00 H 0
196	ATOM 3 H02 0wat 01 4.376 5.000 4.536 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 Mon Jan 9 18:20:58 2012, time step 25
202	ATOM 1 O01 0wat 01 5.100 5.000 5.083 0.00 0.00 O 0
203	ATOM 2 H01 0wat 01 5.460 5.000 4.246 0.00 0.00 H 0
204	ATOM 3 H02 0wat 01 4.467 5.000 4.420 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 Mon Jan 9 18:20:58 2012, time step 26
210	ATOM 1 O01 0wat 01 5.085 5.000 5.084 0.00 0.00 O 0
211	ATOM 2 H01 0wat 01 5.585 5.000 4.323 0.00 0.00 H 0
212	ATOM 3 H02 0wat 01 4.577 5.000 4.322 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 Mon Jan 9 18:20:58 2012, time step 27
218	ATOM 1 O01 0wat 01 5.070 5.000 5.083 0.00 0.00 O 0
219	ATOM 2 H01 0wat 01 5.695 5.000 4.420 0.00 0.00 H 0
220	ATOM 3 H02 0wat 01 4.702 5.000 4.244 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 Mon Jan 9 18:20:58 2012, time step 28
226	ATOM 1 O01 0wat 01 5.056 5.000 5.079 0.00 0.00 O 0
227	ATOM 2 H01 0wat 01 5.786 5.000 4.535 0.00 0.00 H 0
228	ATOM 3 H02 0wat 01 4.839 5.000 4.189 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 Mon Jan 9 18:20:58 2012, time step 29
234	ATOM 1 O01 0wat 01 5.043 5.000 5.073 0.00 0.00 O 0
235	ATOM 2 H01 0wat 01 5.856 5.000 4.664 0.00 0.00 H 0
236	ATOM 3 H02 0wat 01 4.983 5.000 4.159 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 Mon Jan 9 18:20:58 2012, time step 30
242	ATOM 1 O01 0wat 01 5.031 5.000 5.065 0.00 0.00 O 0
243	ATOM 2 H01 0wat 01 5.902 5.000 4.803 0.00 0.00 H 0
244	ATOM 3 H02 0wat 01 5.130 5.000 4.154 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 Mon Jan 9 18:20:58 2012, time step 31
250	ATOM 1 O01 0wat 01 5.020 5.000 5.055 0.00 0.00 O 0
251	ATOM 2 H01 0wat 01 5.924 5.000 4.948 0.00 0.00 H 0
252	ATOM 3 H02 0wat 01 5.276 5.000 4.175 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 Mon Jan 9 18:20:58 2012, time step 32
258	ATOM 1 O01 0wat 01 5.011 5.000 5.043 0.00 0.00 O 0
259	ATOM 2 H01 0wat 01 5.920 5.000 5.094 0.00 0.00 H 0
260	ATOM 3 H02 0wat 01 5.416 5.000 4.221 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 Mon Jan 9 18:20:58 2012, time step 33
266	ATOM 1 O01 0wat 01 5.005 5.000 5.030 0.00 0.00 O 0
267	ATOM 2 H01 0wat 01 5.891 5.000 5.238 0.00 0.00 H 0
268	ATOM 3 H02 0wat 01 5.546 5.000 4.290 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 Mon Jan 9 18:20:58 2012, time step 34
274	ATOM 1 O01 0wat 01 5.001 5.000 5.016 0.00 0.00 O 0
275	ATOM 2 H01 0wat 01 5.837 5.000 5.374 0.00 0.00 H 0
276	ATOM 3 H02 0wat 01 5.662 5.000 4.381 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 Mon Jan 9 18:20:58 2012, time step 35
282	ATOM 1 O01 0wat 01 5.000 5.000 5.001 0.00 0.00 O 0
283	ATOM 2 H01 0wat 01 5.761 5.000 5.499 0.00 0.00 H 0
284	ATOM 3 H02 0wat 01 5.761 5.000 4.491 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/pre/watermulti_Y.pdb@ 9511c7

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