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watermulti_X.pdb@ 4fc828

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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 4fc828 was 4fc828, checked in by Frederik Heber <heber@…>, 13 years ago

DipoleAngularCorrelation working with multi-timestep PDBs with CONECT entries.

new regression test Analysis/DipolarAngularCorrelation: testing rotated water dipole.

Property mode set to 100644

File size: 13.2 KB

Line
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/pre/watermulti_X.pdb@ 4fc828

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