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torsion_common.pdb@ 16c6f7

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Last change on this file since 16c6f7 was 16c6f7, checked in by Frederik Heber <heber@…>, 8 years ago

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

TESTS: added way how to create .dat files for all fitting regression tests.
TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
TESTFIX: needed to slightly modify fitted potential values and charges.

Property mode set to 100644

File size: 48.0 KB

Line
1	REMARK created by molecuilder on Thu Oct 20 23:59:02 2016, time step 0
2	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
3	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
4	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
5	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
6	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
7	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
8	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
9	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
10	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
11	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
12	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
13	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
14	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
15	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
16	CONECT 1 13 3 4 2
17	CONECT 2 1 5 6 11
18	CONECT 3 1
19	CONECT 4 1
20	CONECT 5 2
21	CONECT 6 2
22	CONECT 7 12
23	CONECT 8 12
24	CONECT 9 11
25	CONECT 10 11
26	CONECT 11 2 9 10 12
27	CONECT 12 7 8 11 14
28	CONECT 13 1
29	CONECT 14 12
30	END
31	REMARK created by molecuilder on Thu Oct 20 23:59:02 2016, time step 0
32	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
33	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
34	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
35	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
36	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
37	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
38	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
39	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
40	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
41	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
42	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
43	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
44	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
45	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
46	CONECT 1 13 3 4 2
47	CONECT 2 1 5 6 11
48	CONECT 3 1
49	CONECT 4 1
50	CONECT 5 2
51	CONECT 6 2
52	CONECT 7 12
53	CONECT 8 12
54	CONECT 9 11
55	CONECT 10 11
56	CONECT 11 2 9 10 12
57	CONECT 12 7 8 11 14
58	CONECT 13 1
59	CONECT 14 12
60	END
61	REMARK created by molecuilder on Thu Oct 20 23:59:02 2016, time step 0
62	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
63	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
64	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
65	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
66	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
67	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
68	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
69	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
70	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
71	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
72	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
73	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
74	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
75	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
76	CONECT 1 13 3 4 2
77	CONECT 2 1 5 6 11
78	CONECT 3 1
79	CONECT 4 1
80	CONECT 5 2
81	CONECT 6 2
82	CONECT 7 12
83	CONECT 8 12
84	CONECT 9 11
85	CONECT 10 11
86	CONECT 11 2 9 10 12
87	CONECT 12 7 8 11 14
88	CONECT 13 1
89	CONECT 14 12
90	END
91	REMARK created by molecuilder on Thu Oct 20 23:59:02 2016, time step 0
92	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
93	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
94	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
95	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
96	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
97	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
98	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
99	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
100	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
101	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
102	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
103	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
104	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
105	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
106	CONECT 1 13 3 4 2
107	CONECT 2 1 5 6 11
108	CONECT 3 1
109	CONECT 4 1
110	CONECT 5 2
111	CONECT 6 2
112	CONECT 7 12
113	CONECT 8 12
114	CONECT 9 11
115	CONECT 10 11
116	CONECT 11 2 9 10 12
117	CONECT 12 7 8 11 14
118	CONECT 13 1
119	CONECT 14 12
120	END
121	REMARK created by molecuilder on Thu Oct 20 23:59:02 2016, time step 0
122	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
123	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
124	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
125	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
126	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
127	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
128	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
129	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
130	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
131	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
132	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
133	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
134	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
135	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
136	CONECT 1 13 3 4 2
137	CONECT 2 1 5 6 11
138	CONECT 3 1
139	CONECT 4 1
140	CONECT 5 2
141	CONECT 6 2
142	CONECT 7 12
143	CONECT 8 12
144	CONECT 9 11
145	CONECT 10 11
146	CONECT 11 2 9 10 12
147	CONECT 12 7 8 11 14
148	CONECT 13 1
149	CONECT 14 12
150	END
151	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
152	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
153	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
154	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
155	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
156	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
157	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
158	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
159	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
160	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
161	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
162	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
163	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
164	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
165	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
166	CONECT 1 13 3 4 2
167	CONECT 2 1 5 6 11
168	CONECT 3 1
169	CONECT 4 1
170	CONECT 5 2
171	CONECT 6 2
172	CONECT 7 12
173	CONECT 8 12
174	CONECT 9 11
175	CONECT 10 11
176	CONECT 11 2 9 10 12
177	CONECT 12 7 8 11 14
178	CONECT 13 1
179	CONECT 14 12
180	END
181	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
182	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
183	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
184	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
185	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
186	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
187	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
188	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
189	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
190	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
191	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
192	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
193	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
194	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
195	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
196	CONECT 1 13 3 4 2
197	CONECT 2 1 5 6 11
198	CONECT 3 1
199	CONECT 4 1
200	CONECT 5 2
201	CONECT 6 2
202	CONECT 7 12
203	CONECT 8 12
204	CONECT 9 11
205	CONECT 10 11
206	CONECT 11 2 9 10 12
207	CONECT 12 7 8 11 14
208	CONECT 13 1
209	CONECT 14 12
210	END
211	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
212	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
213	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
214	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
215	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
216	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
217	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
218	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
219	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
220	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
221	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
222	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
223	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
224	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
225	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
226	CONECT 1 13 3 4 2
227	CONECT 2 1 5 6 11
228	CONECT 3 1
229	CONECT 4 1
230	CONECT 5 2
231	CONECT 6 2
232	CONECT 7 12
233	CONECT 8 12
234	CONECT 9 11
235	CONECT 10 11
236	CONECT 11 2 9 10 12
237	CONECT 12 7 8 11 14
238	CONECT 13 1
239	CONECT 14 12
240	END
241	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
242	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
243	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
244	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
245	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
246	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
247	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
248	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
249	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
250	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
251	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
252	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
253	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
254	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
255	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
256	CONECT 1 13 3 4 2
257	CONECT 2 1 5 6 11
258	CONECT 3 1
259	CONECT 4 1
260	CONECT 5 2
261	CONECT 6 2
262	CONECT 7 12
263	CONECT 8 12
264	CONECT 9 11
265	CONECT 10 11
266	CONECT 11 2 9 10 12
267	CONECT 12 7 8 11 14
268	CONECT 13 1
269	CONECT 14 12
270	END
271	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
272	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
273	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
274	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
275	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
276	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
277	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
278	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
279	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
280	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
281	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
282	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
283	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
284	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
285	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
286	CONECT 1 13 3 4 2
287	CONECT 2 1 5 6 11
288	CONECT 3 1
289	CONECT 4 1
290	CONECT 5 2
291	CONECT 6 2
292	CONECT 7 12
293	CONECT 8 12
294	CONECT 9 11
295	CONECT 10 11
296	CONECT 11 2 9 10 12
297	CONECT 12 7 8 11 14
298	CONECT 13 1
299	CONECT 14 12
300	END
301	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
302	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
303	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
304	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
305	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
306	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
307	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
308	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
309	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
310	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
311	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
312	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
313	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
314	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
315	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
316	CONECT 1 13 3 4 2
317	CONECT 2 1 5 6 11
318	CONECT 3 1
319	CONECT 4 1
320	CONECT 5 2
321	CONECT 6 2
322	CONECT 7 12
323	CONECT 8 12
324	CONECT 9 11
325	CONECT 10 11
326	CONECT 11 2 9 10 12
327	CONECT 12 7 8 11 14
328	CONECT 13 1
329	CONECT 14 12
330	END
331	REMARK created by molecuilder on Thu Oct 20 23:59:03 2016, time step 0
332	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
333	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
334	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
335	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
336	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
337	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
338	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
339	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
340	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
341	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
342	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
343	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
344	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
345	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
346	CONECT 1 13 3 4 2
347	CONECT 2 1 5 6 11
348	CONECT 3 1
349	CONECT 4 1
350	CONECT 5 2
351	CONECT 6 2
352	CONECT 7 12
353	CONECT 8 12
354	CONECT 9 11
355	CONECT 10 11
356	CONECT 11 2 9 10 12
357	CONECT 12 7 8 11 14
358	CONECT 13 1
359	CONECT 14 12
360	END
361	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
362	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
363	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
364	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
365	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
366	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
367	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
368	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
369	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
370	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
371	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
372	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
373	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
374	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
375	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
376	CONECT 1 13 3 4 2
377	CONECT 2 1 5 6 11
378	CONECT 3 1
379	CONECT 4 1
380	CONECT 5 2
381	CONECT 6 2
382	CONECT 7 12
383	CONECT 8 12
384	CONECT 9 11
385	CONECT 10 11
386	CONECT 11 2 9 10 12
387	CONECT 12 7 8 11 14
388	CONECT 13 1
389	CONECT 14 12
390	END
391	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
392	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
393	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
394	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
395	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
396	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
397	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
398	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
399	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
400	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
401	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
402	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
403	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
404	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
405	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
406	CONECT 1 13 3 4 2
407	CONECT 2 1 5 6 11
408	CONECT 3 1
409	CONECT 4 1
410	CONECT 5 2
411	CONECT 6 2
412	CONECT 7 12
413	CONECT 8 12
414	CONECT 9 11
415	CONECT 10 11
416	CONECT 11 2 9 10 12
417	CONECT 12 7 8 11 14
418	CONECT 13 1
419	CONECT 14 12
420	END
421	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
422	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
423	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
424	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
425	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
426	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
427	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
428	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
429	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
430	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
431	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
432	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
433	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
434	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
435	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
436	CONECT 1 13 3 4 2
437	CONECT 2 1 5 6 11
438	CONECT 3 1
439	CONECT 4 1
440	CONECT 5 2
441	CONECT 6 2
442	CONECT 7 12
443	CONECT 8 12
444	CONECT 9 11
445	CONECT 10 11
446	CONECT 11 2 9 10 12
447	CONECT 12 7 8 11 14
448	CONECT 13 1
449	CONECT 14 12
450	END
451	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
452	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
453	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
454	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
455	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
456	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
457	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
458	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
459	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
460	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
461	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
462	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
463	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
464	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
465	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
466	CONECT 1 13 3 4 2
467	CONECT 2 1 5 6 11
468	CONECT 3 1
469	CONECT 4 1
470	CONECT 5 2
471	CONECT 6 2
472	CONECT 7 12
473	CONECT 8 12
474	CONECT 9 11
475	CONECT 10 11
476	CONECT 11 2 9 10 12
477	CONECT 12 7 8 11 14
478	CONECT 13 1
479	CONECT 14 12
480	END
481	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
482	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
483	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
484	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
485	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
486	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
487	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
488	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
489	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
490	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
491	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
492	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
493	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
494	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
495	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
496	CONECT 1 13 3 4 2
497	CONECT 2 1 5 6 11
498	CONECT 3 1
499	CONECT 4 1
500	CONECT 5 2
501	CONECT 6 2
502	CONECT 7 12
503	CONECT 8 12
504	CONECT 9 11
505	CONECT 10 11
506	CONECT 11 2 9 10 12
507	CONECT 12 7 8 11 14
508	CONECT 13 1
509	CONECT 14 12
510	END
511	REMARK created by molecuilder on Thu Oct 20 23:59:04 2016, time step 0
512	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
513	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
514	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
515	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
516	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
517	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
518	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
519	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
520	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
521	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
522	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
523	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
524	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
525	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
526	CONECT 1 13 3 4 2
527	CONECT 2 1 5 6 11
528	CONECT 3 1
529	CONECT 4 1
530	CONECT 5 2
531	CONECT 6 2
532	CONECT 7 12
533	CONECT 8 12
534	CONECT 9 11
535	CONECT 10 11
536	CONECT 11 2 9 10 12
537	CONECT 12 7 8 11 14
538	CONECT 13 1
539	CONECT 14 12
540	END
541	REMARK created by molecuilder on Thu Oct 20 23:59:05 2016, time step 0
542	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
543	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
544	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
545	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
546	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
547	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
548	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
549	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
550	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
551	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
552	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
553	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
554	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
555	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
556	CONECT 1 13 3 4 2
557	CONECT 2 1 5 6 11
558	CONECT 3 1
559	CONECT 4 1
560	CONECT 5 2
561	CONECT 6 2
562	CONECT 7 12
563	CONECT 8 12
564	CONECT 9 11
565	CONECT 10 11
566	CONECT 11 2 9 10 12
567	CONECT 12 7 8 11 14
568	CONECT 13 1
569	CONECT 14 12
570	END
571	REMARK created by molecuilder on Thu Oct 20 23:59:05 2016, time step 0
572	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
573	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
574	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
575	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
576	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
577	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
578	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
579	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
580	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
581	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
582	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
583	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
584	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
585	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
586	CONECT 1 13 3 4 2
587	CONECT 2 1 5 6 11
588	CONECT 3 1
589	CONECT 4 1
590	CONECT 5 2
591	CONECT 6 2
592	CONECT 7 12
593	CONECT 8 12
594	CONECT 9 11
595	CONECT 10 11
596	CONECT 11 2 9 10 12
597	CONECT 12 7 8 11 14
598	CONECT 13 1
599	CONECT 14 12
600	END
601	REMARK created by molecuilder on Thu Oct 20 23:59:05 2016, time step 0
602	ATOM 1 C01 0non 01 5.890 6.513 5.890 0.00 0.00 C 0
603	ATOM 2 C02 0non 01 7.139 5.629 5.890 0.00 0.00 C 0
604	ATOM 3 H01 0non 01 5.890 7.142 5.000 0.00 0.00 H 0
605	ATOM 4 H02 0non 01 5.890 7.142 6.780 0.00 0.00 H 0
606	ATOM 5 H03 0non 01 7.139 5.000 5.000 0.00 0.00 H 0
607	ATOM 6 H04 0non 01 7.139 5.000 6.780 0.00 0.00 H 0
608	ATOM 7 H05 0non 01 9.638 5.000 6.780 0.00 0.00 H 0
609	ATOM 8 H06 0non 01 9.638 5.000 5.000 0.00 0.00 H 0
610	ATOM 9 H07 0non 01 8.389 7.142 6.780 0.00 0.00 H 0
611	ATOM 10 H08 0non 01 8.389 7.142 5.000 0.00 0.00 H 0
612	ATOM 11 C04 0non 01 8.389 6.513 5.890 0.00 0.00 C 0
613	ATOM 12 C03 0non 01 9.638 5.629 5.890 0.00 0.00 C 0
614	ATOM 13 H09 0non 01 5.000 5.883 5.890 0.00 0.00 H 0
615	ATOM 14 H10 0non 01 10.528 6.259 5.890 0.00 0.00 H 0
616	CONECT 1 13 3 4 2
617	CONECT 2 1 5 6 11
618	CONECT 3 1
619	CONECT 4 1
620	CONECT 5 2
621	CONECT 6 2
622	CONECT 7 12
623	CONECT 8 12
624	CONECT 9 11
625	CONECT 10 11
626	CONECT 11 2 9 10 12
627	CONECT 12 7 8 11 14
628	CONECT 13 1
629	CONECT 14 12
630	END

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source: tests/regression/Potential/FitPotential/pre/torsion_common.pdb@ 16c6f7

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