source: tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb@ 4fc828

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.
  • Property mode set to 100644
File size: 13.2 KB
Line 
1REMARK created by molecuilder on Sat Feb 12 16:48:42 2011
2ATOM 1 O01 0wat 01 0.000 0.000 0.000 0.00 0.00 O 0
3ATOM 2 H01 0wat 01 0.759 0.000 0.504 0.00 0.00 H 0
4ATOM 3 H02 0wat 01 0.759 0.000 -0.504 0.00 0.00 H 0
5CONECT 1 2 3
6CONECT 2 1
7CONECT 3 1
8END
9REMARK created by molecuilder on Wed Feb 16 09:12:37 2011, time step 1
10ATOM 1 O01 0wat 01 0.005 0.000 -0.029 0.00 0.00 O 0
11ATOM 2 H01 0wat 01 0.546 0.000 0.704 0.00 0.00 H 0
12ATOM 3 H02 0wat 01 0.890 0.000 -0.243 0.00 0.00 H 0
13CONECT 1 2 3
14CONECT 2 1
15CONECT 3 1
16END
17REMARK created by molecuilder on Wed Feb 16 09:12:38 2011, time step 2
18ATOM 1 O01 0wat 01 0.011 0.000 -0.042 0.00 0.00 O 0
19ATOM 2 H01 0wat 01 0.417 0.000 0.773 0.00 0.00 H 0
20ATOM 3 H02 0wat 01 0.920 0.000 -0.099 0.00 0.00 H 0
21CONECT 1 2 3
22CONECT 2 1
23CONECT 3 1
24END
25REMARK created by molecuilder on Wed Feb 16 09:12:38 2011, time step 3
26ATOM 1 O01 0wat 01 0.019 0.000 -0.054 0.00 0.00 O 0
27ATOM 2 H01 0wat 01 0.278 0.000 0.819 0.00 0.00 H 0
28ATOM 3 H02 0wat 01 0.925 0.000 0.048 0.00 0.00 H 0
29CONECT 1 2 3
30CONECT 2 1
31CONECT 3 1
32END
33REMARK created by molecuilder on Wed Feb 16 09:12:38 2011, time step 4
34ATOM 1 O01 0wat 01 0.029 0.000 -0.064 0.00 0.00 O 0
35ATOM 2 H01 0wat 01 0.133 0.000 0.840 0.00 0.00 H 0
36ATOM 3 H02 0wat 01 0.904 0.000 0.193 0.00 0.00 H 0
37CONECT 1 2 3
38CONECT 2 1
39CONECT 3 1
40END
41REMARK created by molecuilder on Wed Feb 16 09:12:39 2011, time step 5
42ATOM 1 O01 0wat 01 0.041 0.000 -0.073 0.00 0.00 O 0
43ATOM 2 H01 0wat 01 -0.013 0.000 0.836 0.00 0.00 H 0
44ATOM 3 H02 0wat 01 0.858 0.000 0.333 0.00 0.00 H 0
45CONECT 1 2 3
46CONECT 2 1
47CONECT 3 1
48END
49REMARK created by molecuilder on Wed Feb 16 09:12:39 2011, time step 6
50ATOM 1 O01 0wat 01 0.054 0.000 -0.079 0.00 0.00 O 0
51ATOM 2 H01 0wat 01 -0.157 0.000 0.807 0.00 0.00 H 0
52ATOM 3 H02 0wat 01 0.789 0.000 0.462 0.00 0.00 H 0
53CONECT 1 2 3
54CONECT 2 1
55CONECT 3 1
56END
57REMARK created by molecuilder on Wed Feb 16 09:12:40 2011, time step 7
58ATOM 1 O01 0wat 01 0.068 0.000 -0.083 0.00 0.00 O 0
59ATOM 2 H01 0wat 01 -0.293 0.000 0.753 0.00 0.00 H 0
60ATOM 3 H02 0wat 01 0.698 0.000 0.578 0.00 0.00 H 0
61CONECT 1 2 3
62CONECT 2 1
63CONECT 3 1
64END
65REMARK created by molecuilder on Wed Feb 16 09:12:40 2011, time step 8
66ATOM 1 O01 0wat 01 0.083 0.000 -0.084 0.00 0.00 O 0
67ATOM 2 H01 0wat 01 -0.418 0.000 0.676 0.00 0.00 H 0
68ATOM 3 H02 0wat 01 0.588 0.000 0.676 0.00 0.00 H 0
69CONECT 1 2 3
70CONECT 2 1
71CONECT 3 1
72END
73REMARK created by molecuilder on Wed Feb 16 09:12:41 2011, time step 9
74ATOM 1 O01 0wat 01 0.098 0.000 -0.083 0.00 0.00 O 0
75ATOM 2 H01 0wat 01 -0.528 0.000 0.579 0.00 0.00 H 0
76ATOM 3 H02 0wat 01 0.463 0.000 0.753 0.00 0.00 H 0
77CONECT 1 2 3
78CONECT 2 1
79CONECT 3 1
80END
81REMARK created by molecuilder on Wed Feb 16 09:12:41 2011, time step 10
82ATOM 1 O01 0wat 01 0.112 0.000 -0.079 0.00 0.00 O 0
83ATOM 2 H01 0wat 01 -0.619 0.000 0.464 0.00 0.00 H 0
84ATOM 3 H02 0wat 01 0.327 0.000 0.807 0.00 0.00 H 0
85CONECT 1 2 3
86CONECT 2 1
87CONECT 3 1
88END
89REMARK created by molecuilder on Wed Feb 16 09:12:41 2011, time step 11
90ATOM 1 O01 0wat 01 0.125 0.000 -0.073 0.00 0.00 O 0
91ATOM 2 H01 0wat 01 -0.689 0.000 0.335 0.00 0.00 H 0
92ATOM 3 H02 0wat 01 0.183 0.000 0.837 0.00 0.00 H 0
93CONECT 1 2 3
94CONECT 2 1
95CONECT 3 1
96END
97REMARK created by molecuilder on Wed Feb 16 09:12:42 2011, time step 12
98ATOM 1 O01 0wat 01 0.137 0.000 -0.065 0.00 0.00 O 0
99ATOM 2 H01 0wat 01 -0.735 0.000 0.196 0.00 0.00 H 0
100ATOM 3 H02 0wat 01 0.036 0.000 0.842 0.00 0.00 H 0
101CONECT 1 2 3
102CONECT 2 1
103CONECT 3 1
104END
105REMARK created by molecuilder on Wed Feb 16 09:12:42 2011, time step 13
106ATOM 1 O01 0wat 01 0.148 0.000 -0.055 0.00 0.00 O 0
107ATOM 2 H01 0wat 01 -0.757 0.000 0.051 0.00 0.00 H 0
108ATOM 3 H02 0wat 01 -0.109 0.000 0.821 0.00 0.00 H 0
109CONECT 1 2 3
110CONECT 2 1
111CONECT 3 1
112END
113REMARK created by molecuilder on Wed Feb 16 09:12:43 2011, time step 14
114ATOM 1 O01 0wat 01 0.157 0.000 -0.043 0.00 0.00 O 0
115ATOM 2 H01 0wat 01 -0.753 0.000 -0.096 0.00 0.00 H 0
116ATOM 3 H02 0wat 01 -0.249 0.000 0.775 0.00 0.00 H 0
117CONECT 1 2 3
118CONECT 2 1
119CONECT 3 1
120END
121REMARK created by molecuilder on Wed Feb 16 09:12:43 2011, time step 15
122ATOM 1 O01 0wat 01 0.163 0.000 -0.030 0.00 0.00 O 0
123ATOM 2 H01 0wat 01 -0.724 0.000 -0.240 0.00 0.00 H 0
124ATOM 3 H02 0wat 01 -0.379 0.000 0.706 0.00 0.00 H 0
125CONECT 1 2 3
126CONECT 2 1
127CONECT 3 1
128END
129REMARK created by molecuilder on Wed Feb 16 09:12:43 2011, time step 16
130ATOM 1 O01 0wat 01 0.167 0.000 -0.016 0.00 0.00 O 0
131ATOM 2 H01 0wat 01 -0.670 0.000 -0.377 0.00 0.00 H 0
132ATOM 3 H02 0wat 01 -0.495 0.000 0.615 0.00 0.00 H 0
133CONECT 1 2 3
134CONECT 2 1
135CONECT 3 1
136END
137REMARK created by molecuilder on Wed Feb 16 09:12:44 2011, time step 17
138ATOM 1 O01 0wat 01 0.168 0.000 -0.001 0.00 0.00 O 0
139ATOM 2 H01 0wat 01 -0.593 0.000 -0.502 0.00 0.00 H 0
140ATOM 3 H02 0wat 01 -0.593 0.000 0.505 0.00 0.00 H 0
141CONECT 1 2 3
142CONECT 2 1
143CONECT 3 1
144END
145REMARK created by molecuilder on Wed Feb 16 09:12:44 2011, time step 18
146ATOM 1 O01 0wat 01 0.167 0.000 0.014 0.00 0.00 O 0
147ATOM 2 H01 0wat 01 -0.496 0.000 -0.612 0.00 0.00 H 0
148ATOM 3 H02 0wat 01 -0.671 0.000 0.380 0.00 0.00 H 0
149CONECT 1 2 3
150CONECT 2 1
151CONECT 3 1
152END
153REMARK created by molecuilder on Wed Feb 16 09:12:45 2011, time step 19
154ATOM 1 O01 0wat 01 0.163 0.000 0.028 0.00 0.00 O 0
155ATOM 2 H01 0wat 01 -0.381 0.000 -0.703 0.00 0.00 H 0
156ATOM 3 H02 0wat 01 -0.726 0.000 0.243 0.00 0.00 H 0
157CONECT 1 2 3
158CONECT 2 1
159CONECT 3 1
160END
161REMARK created by molecuilder on Wed Feb 16 09:12:45 2011, time step 20
162ATOM 1 O01 0wat 01 0.157 0.000 0.041 0.00 0.00 O 0
163ATOM 2 H01 0wat 01 -0.252 0.000 -0.773 0.00 0.00 H 0
164ATOM 3 H02 0wat 01 -0.756 0.000 0.099 0.00 0.00 H 0
165CONECT 1 2 3
166CONECT 2 1
167CONECT 3 1
168END
169REMARK created by molecuilder on Wed Feb 16 09:12:45 2011, time step 21
170ATOM 1 O01 0wat 01 0.149 0.000 0.053 0.00 0.00 O 0
171ATOM 2 H01 0wat 01 -0.113 0.000 -0.819 0.00 0.00 H 0
172ATOM 3 H02 0wat 01 -0.761 0.000 -0.048 0.00 0.00 H 0
173CONECT 1 2 3
174CONECT 2 1
175CONECT 3 1
176END
177REMARK created by molecuilder on Wed Feb 16 09:12:46 2011, time step 22
178ATOM 1 O01 0wat 01 0.139 0.000 0.064 0.00 0.00 O 0
179ATOM 2 H01 0wat 01 0.032 0.000 -0.841 0.00 0.00 H 0
180ATOM 3 H02 0wat 01 -0.740 0.000 -0.194 0.00 0.00 H 0
181CONECT 1 2 3
182CONECT 2 1
183CONECT 3 1
184END
185REMARK created by molecuilder on Wed Feb 16 09:12:46 2011, time step 23
186ATOM 1 O01 0wat 01 0.127 0.000 0.073 0.00 0.00 O 0
187ATOM 2 H01 0wat 01 0.179 0.000 -0.837 0.00 0.00 H 0
188ATOM 3 H02 0wat 01 -0.694 0.000 -0.334 0.00 0.00 H 0
189CONECT 1 2 3
190CONECT 2 1
191CONECT 3 1
192END
193REMARK created by molecuilder on Wed Feb 16 09:12:47 2011, time step 24
194ATOM 1 O01 0wat 01 0.114 0.000 0.079 0.00 0.00 O 0
195ATOM 2 H01 0wat 01 0.323 0.000 -0.808 0.00 0.00 H 0
196ATOM 3 H02 0wat 01 -0.624 0.000 -0.464 0.00 0.00 H 0
197CONECT 1 2 3
198CONECT 2 1
199CONECT 3 1
200END
201REMARK created by molecuilder on Wed Feb 16 09:12:47 2011, time step 25
202ATOM 1 O01 0wat 01 0.100 0.000 0.083 0.00 0.00 O 0
203ATOM 2 H01 0wat 01 0.460 0.000 -0.754 0.00 0.00 H 0
204ATOM 3 H02 0wat 01 -0.533 0.000 -0.580 0.00 0.00 H 0
205CONECT 1 2 3
206CONECT 2 1
207CONECT 3 1
208END
209REMARK created by molecuilder on Wed Feb 16 09:12:47 2011, time step 26
210ATOM 1 O01 0wat 01 0.085 0.000 0.084 0.00 0.00 O 0
211ATOM 2 H01 0wat 01 0.585 0.000 -0.677 0.00 0.00 H 0
212ATOM 3 H02 0wat 01 -0.423 0.000 -0.678 0.00 0.00 H 0
213CONECT 1 2 3
214CONECT 2 1
215CONECT 3 1
216END
217REMARK created by molecuilder on Wed Feb 16 09:12:48 2011, time step 27
218ATOM 1 O01 0wat 01 0.070 0.000 0.083 0.00 0.00 O 0
219ATOM 2 H01 0wat 01 0.695 0.000 -0.580 0.00 0.00 H 0
220ATOM 3 H02 0wat 01 -0.298 0.000 -0.756 0.00 0.00 H 0
221CONECT 1 2 3
222CONECT 2 1
223CONECT 3 1
224END
225REMARK created by molecuilder on Wed Feb 16 09:12:48 2011, time step 28
226ATOM 1 O01 0wat 01 0.056 0.000 0.079 0.00 0.00 O 0
227ATOM 2 H01 0wat 01 0.786 0.000 -0.465 0.00 0.00 H 0
228ATOM 3 H02 0wat 01 -0.161 0.000 -0.811 0.00 0.00 H 0
229CONECT 1 2 3
230CONECT 2 1
231CONECT 3 1
232END
233REMARK created by molecuilder on Wed Feb 16 09:12:49 2011, time step 29
234ATOM 1 O01 0wat 01 0.043 0.000 0.073 0.00 0.00 O 0
235ATOM 2 H01 0wat 01 0.856 0.000 -0.336 0.00 0.00 H 0
236ATOM 3 H02 0wat 01 -0.017 0.000 -0.841 0.00 0.00 H 0
237CONECT 1 2 3
238CONECT 2 1
239CONECT 3 1
240END
241REMARK created by molecuilder on Wed Feb 16 09:12:49 2011, time step 30
242ATOM 1 O01 0wat 01 0.031 0.000 0.065 0.00 0.00 O 0
243ATOM 2 H01 0wat 01 0.902 0.000 -0.197 0.00 0.00 H 0
244ATOM 3 H02 0wat 01 0.130 0.000 -0.846 0.00 0.00 H 0
245CONECT 1 2 3
246CONECT 2 1
247CONECT 3 1
248END
249REMARK created by molecuilder on Wed Feb 16 09:12:49 2011, time step 31
250ATOM 1 O01 0wat 01 0.020 0.000 0.055 0.00 0.00 O 0
251ATOM 2 H01 0wat 01 0.924 0.000 -0.052 0.00 0.00 H 0
252ATOM 3 H02 0wat 01 0.276 0.000 -0.825 0.00 0.00 H 0
253CONECT 1 2 3
254CONECT 2 1
255CONECT 3 1
256END
257REMARK created by molecuilder on Wed Feb 16 09:12:50 2011, time step 32
258ATOM 1 O01 0wat 01 0.011 0.000 0.043 0.00 0.00 O 0
259ATOM 2 H01 0wat 01 0.920 0.000 0.094 0.00 0.00 H 0
260ATOM 3 H02 0wat 01 0.416 0.000 -0.779 0.00 0.00 H 0
261CONECT 1 2 3
262CONECT 2 1
263CONECT 3 1
264END
265REMARK created by molecuilder on Wed Feb 16 09:12:50 2011, time step 33
266ATOM 1 O01 0wat 01 0.005 0.000 0.030 0.00 0.00 O 0
267ATOM 2 H01 0wat 01 0.891 0.000 0.238 0.00 0.00 H 0
268ATOM 3 H02 0wat 01 0.546 0.000 -0.710 0.00 0.00 H 0
269CONECT 1 2 3
270CONECT 2 1
271CONECT 3 1
272END
273REMARK created by molecuilder on Wed Feb 16 09:12:51 2011, time step 34
274ATOM 1 O01 0wat 01 0.001 0.000 0.016 0.00 0.00 O 0
275ATOM 2 H01 0wat 01 0.837 0.000 0.374 0.00 0.00 H 0
276ATOM 3 H02 0wat 01 0.662 0.000 -0.619 0.00 0.00 H 0
277CONECT 1 2 3
278CONECT 2 1
279CONECT 3 1
280END
281REMARK created by molecuilder on Wed Feb 16 09:12:51 2011, time step 35
282ATOM 1 O01 0wat 01 -0.000 0.000 0.001 0.00 0.00 O 0
283ATOM 2 H01 0wat 01 0.761 0.000 0.499 0.00 0.00 H 0
284ATOM 3 H02 0wat 01 0.761 0.000 -0.509 0.00 0.00 H 0
285CONECT 1 2 3
286CONECT 2 1
287CONECT 3 1
288END
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