source: tests/Tesselations/Convex/amylose/pre/amylose.pdb@ 0516fd

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 0516fd was 33ee99, checked in by Frederik Heber <heber@…>, 10 years ago

TESTS: Extended Tesselations tests to convex case.

  • moved all present tests to NonConvex folder, added same set but including amylose in Convex folder.
  • Property mode set to 100644
File size: 37.1 KB
RevLine 
[33ee99]1REMARK created by molecuilder on Sun Oct 5 13:35:00 2014, time step 0
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170HETATM 169 H 0non 01 7.193 12.639 26.168 0.00 0.00 H 0
171HETATM 170 H 0non 01 9.810 11.056 25.839 0.00 0.00 H 0
172HETATM 171 H 0non 01 8.632 13.645 24.621 0.00 0.00 H 0
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174HETATM 173 H 0non 01 11.978 14.330 24.337 0.00 0.00 H 0
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186HETATM 185 H 0non 01 5.920 13.114 31.734 0.00 0.00 H 0
187HETATM 186 H 0non 01 7.086 12.059 29.076 0.00 0.00 H 0
188HETATM 187 H 0non 01 12.207 14.773 31.825 0.00 0.00 H 0
189HETATM 188 H 0non 01 7.838 13.152 38.374 0.00 0.00 H 0
190HETATM 189 H 0non 01 6.636 12.575 36.454 0.00 0.00 H 0
191HETATM 190 H 0non 01 9.162 11.284 35.223 0.00 0.00 H 0
192HETATM 191 H 0non 01 7.659 13.912 34.626 0.00 0.00 H 0
193HETATM 192 H 0non 01 10.472 13.318 35.777 0.00 0.00 H 0
194HETATM 193 H 0non 01 10.678 15.348 34.368 0.00 0.00 H 0
195HETATM 194 H 0non 01 9.186 16.051 35.151 0.00 0.00 H 0
196HETATM 195 H 0non 01 6.858 10.320 36.497 0.00 0.00 H 0
197HETATM 196 H 0non 01 7.473 11.639 33.449 0.00 0.00 H 0
198HETATM 197 H 0non 01 10.350 15.733 37.139 0.00 0.00 H 0
199HETATM 198 H 0non 01 7.186 13.630 42.149 0.00 0.00 H 0
200HETATM 199 H 0non 01 6.421 13.317 39.982 0.00 0.00 H 0
201HETATM 200 H 0non 01 8.063 10.734 39.605 0.00 0.00 H 0
202HETATM 201 H 0non 01 8.608 13.721 38.866 0.00 0.00 H 0
203HETATM 202 H 0non 01 9.929 11.619 40.686 0.00 0.00 H 0
204HETATM 203 H 0non 01 11.764 12.836 39.492 0.00 0.00 H 0
205HETATM 204 H 0non 01 10.948 14.418 39.870 0.00 0.00 H 0
206HETATM 205 H 0non 01 5.375 11.329 39.998 0.00 0.00 H 0
207HETATM 206 H 0non 01 7.434 11.139 37.498 0.00 0.00 H 0
208HETATM 207 H 0non 01 11.071 13.708 42.084 0.00 0.00 H 0
209HETATM 208 H 0non 01 8.815 11.831 45.105 0.00 0.00 H 0
210HETATM 209 H 0non 01 9.145 13.924 43.834 0.00 0.00 H 0
211HETATM 210 H 0non 01 7.496 14.512 44.343 0.00 0.00 H 0
212HETATM 211 H 0non 01 12.626 8.256 55.297 0.00 0.00 H 0
213HETATM 212 H 0non 01 5.405 8.568 45.059 0.00 0.00 H 0
214HETATM 213 H 0non 01 6.452 10.030 42.214 0.00 0.00 H 0
215HETATM 214 H 0non 01 8.304 14.155 46.507 0.00 0.00 H 0
216HETATM 215 H 0non 01 10.461 9.407 55.117 0.00 0.00 H 0
217HETATM 216 H 0non 01 9.661 7.262 53.032 0.00 0.00 H 0
218HETATM 217 H 0non 01 10.388 10.290 52.800 0.00 0.00 H 0
219HETATM 218 H 0non 01 8.412 10.733 52.145 0.00 0.00 H 0
220HETATM 219 H 0non 01 6.483 10.617 50.816 0.00 0.00 H 0
221HETATM 220 H 0non 01 7.880 8.636 48.907 0.00 0.00 H 0
222HETATM 221 H 0non 01 7.236 11.690 48.726 0.00 0.00 H 0
223HETATM 222 H 0non 01 9.825 10.035 48.784 0.00 0.00 H 0
224HETATM 223 H 0non 01 10.136 11.906 47.178 0.00 0.00 H 0
225HETATM 224 H 0non 01 9.396 13.064 48.366 0.00 0.00 H 0
226HETATM 225 H 0non 01 6.019 8.369 50.899 0.00 0.00 H 0
227HETATM 226 H 0non 01 5.976 8.987 47.788 0.00 0.00 H 0
228HETATM 227 H 0non 01 11.056 12.290 49.816 0.00 0.00 H 0
229HETATM 228 H 0non 01 11.739 7.746 51.726 0.00 0.00 H 0
230HETATM 229 H 0non 01 12.022 9.588 50.100 0.00 0.00 H 0
231HETATM 230 H 0non 01 12.419 10.750 51.437 0.00 0.00 H 0
232HETATM 231 H 0non 01 13.043 6.719 53.561 0.00 0.00 H 0
233HETATM 232 H 0non 01 9.078 7.658 55.684 0.00 0.00 H 0
234HETATM 233 H 0non 01 7.824 8.452 52.996 0.00 0.00 H 0
235HETATM 234 H 0non 01 14.137 9.321 51.949 0.00 0.00 H 0
236CONECT 1 7 21 123 2
237CONECT 2 1 8 3 124
238CONECT 3 2 4 9 125
239CONECT 4 3 5 10 126
240CONECT 5 4 6 127 7
241CONECT 6 5 11 128 129
242CONECT 7 1 5
243CONECT 8 2 130
244CONECT 9 3 131
245CONECT 10 4 132
246CONECT 11 6 133
247CONECT 12 32 18 134 13
248CONECT 13 12 14 19 135
249CONECT 14 13 15 20 136
250CONECT 15 14 16 21 137
251CONECT 16 15 17 18 138
252CONECT 17 16 22 139 140
253CONECT 18 12 16
254CONECT 19 13 141
255CONECT 20 14 142
256CONECT 21 1 15
257CONECT 22 17 143
258CONECT 23 24 44 144 29
259CONECT 24 23 25 145 30
260CONECT 25 24 146 26 31
261CONECT 26 25 27 32 147
262CONECT 27 26 28 29 148
263CONECT 28 27 33 149 150
264CONECT 29 23 27
265CONECT 30 24 151
266CONECT 31 25 152
267CONECT 32 12 26
268CONECT 33 28 153
269CONECT 34 58 35 40 154
270CONECT 35 34 36 42 155
271CONECT 36 35 37 43 156
272CONECT 37 36 38 44 157
273CONECT 38 37 39 40 158
274CONECT 39 38 45 159 160
275CONECT 40 34 38
276CONECT 41 46 113 95 161
277CONECT 42 35 162
278CONECT 43 36 163
279CONECT 44 23 37
280CONECT 45 39 164
281CONECT 46 41 47 97 165
282CONECT 47 46 48 98 166
283CONECT 48 47 93 99 167
284CONECT 49 50 69 168 55
285CONECT 50 49 169 51 56
286CONECT 51 50 52 57 170
287CONECT 52 51 53 58 171
288CONECT 53 52 54 55 172
289CONECT 54 53 59 173 174
290CONECT 55 49 53
291CONECT 56 50 175
292CONECT 57 51 176
293CONECT 58 34 52
294CONECT 59 54 177
295CONECT 60 61 66 80 178
296CONECT 61 60 62 67 179
297CONECT 62 61 63 68 180
298CONECT 63 62 64 69 181
299CONECT 64 63 65 66 182
300CONECT 65 64 70 183 184
301CONECT 66 60 64
302CONECT 67 61 185
303CONECT 68 62 186
304CONECT 69 49 63
305CONECT 70 65 187
306CONECT 71 72 77 91 188
307CONECT 72 71 73 78 189
308CONECT 73 72 74 79 190
309CONECT 74 73 75 80 191
310CONECT 75 74 76 77 192
311CONECT 76 75 81 193 194
312CONECT 77 71 75
313CONECT 78 72 195
314CONECT 79 73 196
315CONECT 80 60 74
316CONECT 81 76 197
317CONECT 82 83 88 99 198
318CONECT 83 82 84 89 199
319CONECT 84 83 85 90 200
320CONECT 85 84 86 91 201
321CONECT 86 85 87 88 202
322CONECT 87 86 92 203 204
323CONECT 88 82 86
324CONECT 89 83 205
325CONECT 90 84 206
326CONECT 91 71 85
327CONECT 92 87 207
328CONECT 93 48 94 95 208
329CONECT 94 93 209 210 100
330CONECT 95 41 93
331CONECT 96 211 101 117 118
332CONECT 97 46 212
333CONECT 98 47 213
334CONECT 99 48 82
335CONECT 100 94 214
336CONECT 101 96 102 119 215
337CONECT 102 101 103 120 216
338CONECT 103 102 115 121 217
339CONECT 104 105 110 121 218
340CONECT 105 104 106 111 219
341CONECT 106 105 107 112 220
342CONECT 107 106 108 113 221
343CONECT 108 107 109 110 222
344CONECT 109 108 114 223 224
345CONECT 110 104 108
346CONECT 111 105 225
347CONECT 112 106 226
348CONECT 113 41 107
349CONECT 114 109 227
350CONECT 115 103 116 117 228
351CONECT 116 115 122 229 230
352CONECT 117 96 115
353CONECT 118 96 231
354CONECT 119 101 232
355CONECT 120 102 233
356CONECT 121 103 104
357CONECT 122 116 234
358CONECT 123 1
359CONECT 124 2
360CONECT 125 3
361CONECT 126 4
362CONECT 127 5
363CONECT 128 6
364CONECT 129 6
365CONECT 130 8
366CONECT 131 9
367CONECT 132 10
368CONECT 133 11
369CONECT 134 12
370CONECT 135 13
371CONECT 136 14
372CONECT 137 15
373CONECT 138 16
374CONECT 139 17
375CONECT 140 17
376CONECT 141 19
377CONECT 142 20
378CONECT 143 22
379CONECT 144 23
380CONECT 145 24
381CONECT 146 25
382CONECT 147 26
383CONECT 148 27
384CONECT 149 28
385CONECT 150 28
386CONECT 151 30
387CONECT 152 31
388CONECT 153 33
389CONECT 154 34
390CONECT 155 35
391CONECT 156 36
392CONECT 157 37
393CONECT 158 38
394CONECT 159 39
395CONECT 160 39
396CONECT 161 41
397CONECT 162 42
398CONECT 163 43
399CONECT 164 45
400CONECT 165 46
401CONECT 166 47
402CONECT 167 48
403CONECT 168 49
404CONECT 169 50
405CONECT 170 51
406CONECT 171 52
407CONECT 172 53
408CONECT 173 54
409CONECT 174 54
410CONECT 175 56
411CONECT 176 57
412CONECT 177 59
413CONECT 178 60
414CONECT 179 61
415CONECT 180 62
416CONECT 181 63
417CONECT 182 64
418CONECT 183 65
419CONECT 184 65
420CONECT 185 67
421CONECT 186 68
422CONECT 187 70
423CONECT 188 71
424CONECT 189 72
425CONECT 190 73
426CONECT 191 74
427CONECT 192 75
428CONECT 193 76
429CONECT 194 76
430CONECT 195 78
431CONECT 196 79
432CONECT 197 81
433CONECT 198 82
434CONECT 199 83
435CONECT 200 84
436CONECT 201 85
437CONECT 202 86
438CONECT 203 87
439CONECT 204 87
440CONECT 205 89
441CONECT 206 90
442CONECT 207 92
443CONECT 208 93
444CONECT 209 94
445CONECT 210 94
446CONECT 211 96
447CONECT 212 97
448CONECT 213 98
449CONECT 214 100
450CONECT 215 101
451CONECT 216 102
452CONECT 217 103
453CONECT 218 104
454CONECT 219 105
455CONECT 220 106
456CONECT 221 107
457CONECT 222 108
458CONECT 223 109
459CONECT 224 109
460CONECT 225 111
461CONECT 226 112
462CONECT 227 114
463CONECT 228 115
464CONECT 229 116
465CONECT 230 116
466CONECT 231 118
467CONECT 232 119
468CONECT 233 120
469CONECT 234 122
470END
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