Mercurial > repos > chemteam > gromacs_extract_topology

comparison test-data/cid1_GMX.gro @ 0:9faa4f4b8b76 draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
author chemteam
date Thu, 27 Jan 2022 18:17:05 +0000
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-1:000000000000 0:9faa4f4b8b76
1 UNL_GMX.gro created by acpype (v: 2021-02-05T22:15:50CET) on Wed Dec 15 14:23:59 2021
2 42
3 1 UNL C1 1 41.372 -2.389 7.399
4 1 UNL C2 2 41.301 -2.314 7.306
5 1 UNL C3 3 41.041 -2.283 7.776
6 1 UNL C4 4 41.308 -2.500 7.454
7 1 UNL C5 5 41.117 -2.462 7.333
8 1 UNL C6 6 41.214 -2.146 7.824
9 1 UNL C7 7 41.171 -2.350 7.272
10 1 UNL C8 8 41.136 -2.247 7.876
11 1 UNL C9 9 41.064 -2.202 7.667
12 1 UNL C10 10 40.992 -2.201 7.537
13 1 UNL C11 11 41.036 -2.061 7.071
14 1 UNL C12 12 41.128 -2.130 6.971
15 1 UNL C13 13 41.092 -2.270 7.171
16 1 UNL C14 14 41.077 -2.120 7.205
17 1 UNL C15 15 41.109 -2.380 6.943
18 1 UNL C16 16 40.975 -2.093 7.314
19 1 UNL N17 17 41.182 -2.538 7.424
20 1 UNL N18 18 41.169 -2.119 7.697
21 1 UNL N19 19 41.036 -2.108 7.442
22 1 UNL N20 20 41.154 -2.267 7.031
23 1 UNL O21 21 40.897 -2.277 7.520
24 1 UNL CL22 22 41.149 -2.318 8.029
25 1 UNL H23 23 41.473 -2.363 7.427
26 1 UNL H24 24 41.348 -2.227 7.261
27 1 UNL H25 25 40.965 -2.359 7.784
28 1 UNL H26 26 41.359 -2.562 7.527
29 1 UNL H27 27 41.016 -2.495 7.310
30 1 UNL H28 28 41.296 -2.090 7.865
31 1 UNL H29 29 41.046 -1.952 7.068
32 1 UNL H30 30 40.931 -2.085 7.048
33 1 UNL H31 31 41.084 -2.140 6.872
34 1 UNL H32 32 41.225 -2.080 6.965
35 1 UNL H33 33 40.992 -2.317 7.160
36 1 UNL H34 34 41.174 -2.078 7.235
37 1 UNL H35 35 41.000 -2.372 6.932
38 1 UNL H36 36 41.159 -2.370 6.847
39 1 UNL H37 37 41.136 -2.474 6.993
40 1 UNL H38 38 40.893 -2.164 7.305
41 1 UNL H39 39 40.938 -1.991 7.304
42 1 UNL H40 40 41.208 -2.049 7.635
43 1 UNL H41 41 41.111 -2.044 7.468
44 1 UNL H42 42 41.256 -2.276 7.041
45 11.59200 12.19000 23.64000